2022

2021

4. Bartholow TG, Sztain T, Young MA, Davis TD, Abagyan R, Burkart MD
Protein-protein interaction based substrate control in the E. coli octanoic acid transferase, LipB.
RSC Chem Biol, 2021 Oct 7, 2, 1466-1473, 34704050, PMC8495967

5. Nigam AK, Ojha AA, Li JG, Shi D, Bhatnagar V, Nigam KB, Abagyan R, Nigam SK
Molecular Properties of Drugs Handled by Kidney OATs and Liver OATPs Revealed by Chemoinformatics and Machine Learning: Implications for Kidney and Liver Disease.
Pharmaceutics, 2021 Oct 18, 13, , 34684013, PMC8538396

6. Xiong Z, Jeon M, Allaway RJ, Kang J, Park D, Lee J, Jeon H, Ko M, Jiang H, Zheng M, Tan AC, Guo X, Dang KK, Tropsha A, Hecht C, Das TK, Carlson HA, Abagyan R, Guinney J, Schlessinger A, Cagan R
Crowdsourced identification of multi-target kinase inhibitors for RET- and TAU- based disease: The Multi-Targeting Drug DREAM Challenge.
PLoS Comput Biol, 2021 Sep, 17, e1009302, 34520464, PMC8483411

7.Makunts T, Saunders IM, Cohen IV, Li M, Moumedjian T, Issa MA, Burkhart K, Lee P, Patel SP, Abagyan R.
Myocarditis occurrence with cancer immunotherapy across indications in clinical trial and post-marketing data.
Sci Rep.,Aug 30;11(1):17324. doi: 10.1038/s41598-021-96467-5., PMID 34462476, PMCID: PMC8405813.

8. Bartholow TG, Sztain T, Patel A, Lee DJ, Young MA, Abagyan R, Burkart MD
Elucidation of transient protein-protein interactions within carrier protein-dependent biosynthesis.
Commun Biol, 2021 Mar 16, 4, 340, 33727677, PMC7966745

10. Natala SR, Habas A, Stocking EM, Orry A, Price DL, Gill MB, Bonhaus DW, Abagyan R, Wrasidlo W
Structure based design and synthesis of novel Toll-like Receptor 2 (TLR 2) lipid antagonists.
Bioorg Med Chem Lett, 2021 May 15, 40, 127861, 33636302,

12. Nguyen VN, Abagyan R, Tsunoda SM
mTOR Inhibitors Associated with Higher Cardiovascular Adverse Events - A Large Population Database Analysis.
Clin Transplant, 2021 Jan 21, , e14228, 33476406,

2020

14. Steinbrenner AD, Muñoz-Amatriaín M, Chaparro AF, Aguilar-Venegas JM, Lo S, Okuda S, Glauser G, Dongiovanni J, Shi D, Hall M, Crubaugh D, Holton N, Zipfel C, Abagyan R, Turlings TCJ, Close TJ, Huffaker A, Schmelz EA
A receptor-like protein mediates plant immune responses to herbivore-associated molecular patterns.
Proc Natl Acad Sci U S A, 2020 Nov 23, 33229576,

15. Poretsky E, Dressano K, Weckwerth P, Ruiz M, Char SN, Da S, Abagyan R, Yang B, Huffaker A
Differential activities of maize Plant Elicitor Peptides as mediators of immune signaling and herbivore resistance.
Plant J, 2020 Oct 15, 33058410,

16. He X, Feng J, Yan S, Zhang Y, Zhong C, Liu Y, Shi D, Abagyan R, Xiang T, Zhang J
Biomimetic microbioreactor-supramolecular nanovesicles improve enzyme therapy of hepatic cancer.
Nanomedicine, 2020 Oct 1, , 102311, 33011392,

17. Hahn HJ, Abagyan R, Podust LM, Roy S, Ali I, Debnath A
HMG-CoA Reductase Inhibitors as Drug Leads against Naegleria fowleri.
ACS Chem Neurosci, 2020 Sep 3, 32881478,

18. Lebouvier N, Pagniez F, Na YM, Shi D, Pinson P, Marchivie M, Guillon J, Hakki T, Bernhardt R, Yee SW, Simons C, Lézé MP, Hartmann RW, Mularoni A, Le Baut G, Krimm I, Abagyan R, Le Pape P, Le Borgne M
Synthesis, Optimization, Antifungal Activity, Selectivity, and CYP51 Binding of New 2-Aryl-3-azolyl-1-indolyl-propan-2-ols.
Pharmaceuticals (Basel), 2020 Aug 8, 13, , 32784450,

21. Yang L, Zhang Y, Xie J, Zhong C, He D, Wang T, Li K, Li Y, Shi D, Abagyan R, Yang L, Zhang J
Biomimetic polysaccharide-cloaked lipidic nanovesicles/microassemblies for improving the enzymatic activity and prolonging the action time for hyperuricemia treatment.
Nanoscale, 2020 Jul 8, 32639489,

22. Gu J, Huang Y, Yan Z, He D, Zhang Y, Xu J, Li Y, Xie X, Xie J, Shi D, Abagyan R, Zhang J, Tan Q
Biomimetic Membrane-Structured Nanovesicles Carrying a Supramolecular Enzyme to Cure Lung Cancer.
ACS Appl Mater Interfaces, 2020 Jun 16, 32544316,

23. Huang Y, Gu J, Yan Z, Hu X, He D, Zhang Y, Li Y, Zhong C, Yang J, Shi D, Abagyan R, Tan Q, Zhang J
Cytomembrane-mimicking nanocarriers with a scaffold consisting of a CD44-targeted endogenous component for effective asparaginase supramolecule delivery.
Nanoscale, 2020 Jun 11, 12, 12083-12097, 32478361,

24. Ngo T, Stephens BS, Gustavsson M, Holden LG, Abagyan R, Handel TM, Kufareva I
Crosslinking-guided geometry of a complete CXC receptor-chemokine complex and the basis of chemokine subfamily selectivity.
PLoS Biol, 2020 Apr, 18, e3000656, 32271748,

25. Engelhart DC, Granados JC, Shi D, Saier Jr MH Jr, Baker ME, Abagyan R, Nigam SK
Systems Biology Analysis Reveals Eight SLC22 Transporter Subgroups, Including OATs, OCTs, and OCTNs.
Int J Mol Sci, 2020 Mar 5, 21, , 32150922, PMC7084758

26. Nicola G, Kufareva I, Ilatovskiy AV, Abagyan R
Druggable exosites of the human kino-pocketome.
J Comput Aided Mol Des, 2020 Jan 10, 31925639,

27. Nigam AK, Li JG, Lall K, Shi D, Bush KT, Bhatnagar V, Abagyan R, Nigam SK
Unique metabolite preferences of the drug transporters OAT1 and OAT3 analyzed by machine learning.
J Biol Chem, 2020 Jan 2, 31896576,

2019

29. Graña E, Díaz-Tielas C, Sánchez-Moreiras AM, Reigosa MJ, Celeiro M, Abagyan R, Teijeira M, Duke MV, Clerk T, Pan Z, Duke SO
Transcriptome and binding data indicate that citral inhibits single strand DNA-binding proteins.
Physiol Plant, 2019 Dec 11, 31828797,

33. Maccesi M, Aguiar PHN, Pasche V, Padilla M, Suzuki BM, Montefusco S, Abagyan R, Keiser J, Mourão MM, Caffrey CR
Multi-center screening of the Pathogen Box collection for schistosomiasis drug discovery.
Parasit Vectors, 2019 Oct 22, 12, 493, 31640761,

34. Lam PC, Abagyan R, Totrov M
Macrocycle modeling in ICM: benchmarking and evaluation in D3R Grand Challenge 4.
J Comput Aided Mol Des, 2019 Oct 9, 31598897,

35. Escher BI, Abagyan R, Embry M, Klüver N, Redman AD, Zarfl C, Parkerton TF
Recommendations For Improving Methods And Models For Aquatic Hazard Assessment Of Ionizable Organic Chemicals.
Environ Toxicol Chem, 2019 Sep 30, 31569266,

38. Zhang Y, Shi D, Abagyan R, Dai W, Dong M
Population Scale Retrospective Analysis Reveals Potential Risk of Cholestasis in Pregnant Women Taking Omeprazole, Lansoprazole, and Amoxicillin.
Interdiscip Sci, 2019 May 20, 31106388,

41. Bestgen B, Krimm I, Kufareva I, Kamal A, Seetoh WG, Abell C, Hartmann RW, Abagyan R, Cochet C, Le Borgne M, Engel M, Lomberget T
2-Aminothiazole derivatives as selective allosteric modulators of the protein kinase CK2. Part 1: Identification of an allosteric binding site.
J Med Chem, 2019 Jan 28, 30689953,

42. Bestgen B, Kufareva I, Seetoh W, Abell C, Hartmann RW, Abagyan R, Le Borgne M, Filhol O, Cochet C, Lomberget T, Engel M
2-Aminothiazole derivatives as selective allosteric modulators of the protein kinase CK2. Part 2: Structure-based optimization and investigation of effects specific to the allosteric mode of action.
J Med Chem, 2019 Jan 28, 30689946,

2018

43. Desai AJ, Mechin I, Nagarajan K, Valant C, Wootten D, Lam PCH, Orry A, Abagyan R, Nair A, Sexton PM, Christopoulos A, Miller LJ
Molecular basis of action of a small molecule positive allosteric modulator (PAM)-agonist at the type 1 cholecystokinin holoreceptor.
Mol Pharmacol, 2018 Dec 27, 30591538,

44. Lam PC, Abagyan R, Totrov M
Hybrid receptor structure/ligand-based docking and activity prediction in ICM: development and evaluation in D3R Grand Challenge 3.
J Comput Aided Mol Des, 2018 Aug 9, 30094533,

45. Chahal KK, Parle M, Abagyan R
Dexamethasone and Fludrocortisone Inhibit Hedgehog Signaling in Embryonic Cells.
ACS Omega, 2018 Sep 30, 3, 12019-12025, 31459282, PMC6645496

46. Svetlov D, Shi D, Twentyman J, Nedialkov Y, Rosen DA, Abagyan R, Artsimovitch I
In silico discovery of small molecules that inhibit RfaH recruitment to RNA polymerase.
Mol Microbiol, 2018 Aug 1, 30069925,

47. Arnautova YA, Abagyan R, Totrov M
Protein-RNA docking using ICM.
J Chem Theory Comput, 2018 Jul 17, 30016588,

49. Chahal KK, Parle M, Abagyan R
Hedgehog pathway and smoothened inhibitors in cancer therapies.
Anticancer Drugs, 2018 Mar 13, 29537987,

50. Naz S, Farooq U, Ali S, Sarwar R, Khan S, Abagyan R
Identification of new Benzamide inhibitor against α-subunit of Tryptophan synthase from Mycobacterium tuberculosis through Structure based virtual screening, Anti-tuberculosis activity and Molecular dynamics simulations.
J Biomol Struct Dyn, 2018 Mar 3, , 1-24, 29502488,

51. Anders Eliasen, Matthew R. Chin, Abram Axelrod, Ruben Abagyan, Dionicio Siegel
Cascade reactions leading to the mechanism of action of vinaxanthone and xanthofulvin, natural products that drive nerve repair
Tetrahedron, 2018, 74, 3238-3245, ,

52. Kauppi K, Rosenthal SB, Lo MT, Sanyal N, Jiang M, Abagyan R, McEvoy LK, Andreassen OA, Chen CH
Revisiting Antipsychotic Drug Actions Through Gene Networks Associated With Schizophrenia.
Am J Psychiatry, 2018 Mar 2, , appiajp201717040410, 29495895,

2017

53. Debnath A, Calvet CM, Jennings G, Zhou W, Aksenov A, Luth MR, Abagyan R, Nes WD, McKerrow JH, Podust LM
CYP51 is an essential drug target for the treatment of primary amoebic meningoencephalitis (PAM).
PLoS Negl Trop Dis, 2017 Dec, 11, e0006104, 29284029, PMC5746216

54. Schlessinger A, Abagyan R, Carlson HA, Dang KK, Guinney J, Cagan RL
Multi-targeting Drug Community Challenge.
Cell Chem Biol, 2017 Dec 21, 24, 1434-1435, 29272700,

55. Chan JD, Cupit PM, Gunaratne GS, McCorvy JD, Yang Y, Stoltz K, Webb TR, Dosa PI, Roth BL, Abagyan R, Cunningham C, Marchant JS
The anthelmintic praziquantel is a human serotoninergic G-protein-coupled receptor ligand.
Nat Commun, 2017 Dec 5, 8, 1910, 29208933,

56. Naz S, Ngo T, Farooq U, Abagyan R
Analysis of drug binding pockets and repurposing opportunities for twelve essential enzymes of ESKAPE pathogens.
PeerJ, 2017, 5, e3765, 28948099, PMC5609521

57. Long T, Rojo-Arreola L, Shi D, El-Sakkary N, Jarnagin K, Rock F, Meewan M, Rascón AA Jr, Lin L, Cunningham KA, Lemieux GA, Podust L, Abagyan R, Ashrafi K, McKerrow JH, Caffrey CR
Phenotypic, chemical and functional characterization of cyclic nucleotide phosphodiesterase 4 (PDE4) as a potential anthelmintic drug target.
PLoS Negl Trop Dis, 2017 Jul 13, 11, e0005680, 28704396,

58. Lam PC, Abagyan R, Totrov M
Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approach.
J Comput Aided Mol Des, 2017 Sep 8, 28887659,

59. Shi D, Svetlov D, Abagyan R, Artsimovitch I
Flipping states: a few key residues decide the winning conformation of the only universally conserved transcription factor.
Nucleic Acids Res, 2017 Jun 10, 28605514,

60. Zheng Y, Han GW, Abagyan R, Wu B, Stevens RC, Cherezov V, Kufareva I, Handel TM
Structure of CC Chemokine Receptor 5 with a Potent Chemokine Antagonist Reveals Mechanisms of Chemokine Recognition and Molecular Mimicry by HIV.
Immunity, 2017 Jun 20, 46, 1005-1017.e5, 28636951,

61. Sun N, Lu YJ, Chan FY, Du RL, Zheng YY, Zhang K, So LY, Abagyan R, Zhuo C, Leung YC, Wong KY
A Thiazole Orange Derivative Targeting the Bacterial Protein FtsZ Shows Potent Antibacterial Activity.
Front Microbiol, 2017, 8, 855, 28553278, PMC5426085

63. Subbotina A, Ravna AW, Lysaa RA, Abagyan R, Bugno R, Sager G
Inhibition of PDE5A1 guanosine cyclic monophosphate (cGMP) hydrolysing activity by sildenafil analogues that inhibit cellular cGMP efflux.
J Pharm Pharmacol, 2017 Feb 17, 28211580,

64. Gustavsson M, Wang L, van Gils N, Stephens BS, Zhang P, Schall TJ, Yang S, Abagyan R, Chance MR, Kufareva I, Handel TM
Structural basis of ligand interaction with atypical chemokine receptor 3.
Nat Commun, 2017 Jan 18, 8, 14135, 28098154, PMC5253664

65. Warszycki D, Rueda M, Mordalski S, Kristiansen K, Satała G, Rataj K, Chilmonczyk Z, Sylte I, Abagyan R, Bojarski AJ
From Homology Models to a Set of Predictive Binding Pockets-a 5-HT_1A Receptor Case Study.
J Chem Inf Model, 2017 Jan 18, 28055203,

2016

66. Ngo T, Ilatovskiy AV, Stewart AG, Coleman JL, McRobb FM, Riek RP, Graham RM, Abagyan R, Kufareva I, Smith NJ
Orphan receptor ligand discovery by pickpocketing pharmacological neighbors.
Nat Chem Biol, 2016 Dec 19, 27992882,

67. Zheng Y, Qin L, Zacarías NV, de Vries H, Han GW, Gustavsson M, Dabros M, Zhao C, Cherney RJ, Carter P, Stamos D, Abagyan R, Cherezov V, Stevens RC, IJzerman AP, Heitman LH, Tebben A, Kufareva I, Handel TM
Structure of CC chemokine receptor 2 with orthosteric and allosteric antagonists.
Nature, 2016 Dec 15, 540, 458-461, 27926736, PMC5159191

68. Liu HC, Goldenberg A, Chen Y, Lun C, Wu W, Bush KT, Balac N, Rodriguez P, Abagyan R, Nigam SK
Molecular Properties of Drugs Interacting with SLC22 Transporters OAT1, OAT3, OCT1, and OCT2: A Machine-Learning Approach.
J Pharmacol Exp Ther, 2016 Oct, 359, 215-29, 27488918, PMC5034704

69. Liu HC, Jamshidi N, Chen Y, Eraly SA, Cho SY, Bhatnagar V, Wu W, Bush KT, Abagyan R, Palsson BO, Nigam SK
An Organic Anion Transporter 1 (OAT1)-centered Metabolic Network.
J Biol Chem, 2016 Sep 9, 291, 19474-86, 27440044, PMC5016685

70. Quinti L, Casale M, Moniot S, Pais TF, Van Kanegan MJ, Kaltenbach LS, Pallos J, Lim RG, Naidu SD, Runne H, Meisel L, Rauf NA, Leyfer D, Maxwell MM, Saiah E, Landers JE, Luthi-Carter R, Abagyan R, Dinkova-Kostova AT, Steegborn C, Marsh JL, Lo DC, Thompson LM, Kazantsev AG
SIRT2- and NRF2-Targeting Thiazole-Containing Compound with Therapeutic Activity in Huntington's Disease Models.
Cell Chem Biol, 2016 Jul 21, 23, 849-61, 27427231,

71. Wammer KH, Anderson KC, Erickson PR, Kliegman S, Moffatt ME, Berg SM, Heitzman JA, Pflug NC, McNeill K, Martinovic-Weigelt D, Abagyan R, Cwiertny DM, Kolodziej EP
Environmental Photochemistry of Altrenogest: Photoisomerization to a Bioactive Product with Increased Environmental Persistence via Reversible Photohydration.
Environ Sci Technol, 2016 Jul 19, 50, 7480-8, 27356268,

72. Pallara C, Rueda M, Abagyan R, Fernández-Recio J
Conformational Heterogeneity of Unbound Proteins Enhances Recognition in Protein-Protein Encounters.
J Chem Theory Comput, 2016 Jul 12, 12, 3236-49, 27294484,

73. Leach K, Gregory KJ, Kufareva I, Khajehali E, Cook AE, Abagyan R, Conigrave AD, Sexton PM, Christopoulos A
Towards a structural understanding of allosteric drugs at the human calcium-sensing receptor.
Cell Res, 2016 May, 26, 574-92, 27002221, PMC4856764

74. Parsonage D, Sheng F, Hirata K, Debnath A, McKerrow JH, Reed SL, Abagyan R, Poole LB, Podust LM
X-ray structures of thioredoxin and thioredoxin reductase from Entamoeba histolytica and prevailing hypothesis of the mechanism of Auranofin action.
J Struct Biol, 2016 May, 194, 180-90, 26876147, PMC5003402

75. Ngo T, Kufareva I, Coleman JLj, Graham RM, Abagyan R, Smith NJ
Identifying ligands at orphan GPCRs: current status using structure-based approaches.
Br J Pharmacol, 2016 Oct, 173, 2934-51, 26837045,

77. Dong M, Lam PC, Orry A, Sexton PM, Christopoulos A, Abagyan R, Miller LJ
Use of Cysteine Trapping to Map Spatial Approximations between Residues Contributing to the Helix N-capping Motif of Secretin and Distinct Residues within Each of the Extracellular Loops of Its Receptor.
J Biol Chem, 2016 Mar 4, 291, 5172-84, 26740626, PMC4777851

2015

78. Desai AJ, Lam PC, Orry A, Abagyan R, Christopoulos A, Sexton PM, Miller LJ
Molecular Mechanism of Action of Triazolobenzodiazepinone Agonists of the Type 1 Cholecystokinin Receptor. Possible Cooperativity across the Receptor Homodimeric Complex.
J Med Chem, 2015 Dec 24, 58, 9562-77, 26654202, PMC4790425

80. Geidl S, Bouchal T, Raček T, Svobodová Vařeková R, Hejret V, Křenek A, Abagyan R, Koča J
High-quality and universal empirical atomic charges for chemoinformatics applications.
J Cheminform, 2015 Dec 2, 7, 59, 26633997, PMC4667495

81. Lenoir M, Kufareva I, Abagyan R, Overduin M
Membrane and Protein Interactions of the Pleckstrin Homology Domain Superfamily.
Membranes (Basel), 2015 Oct 23, 5, 646-63, 26512702, PMC4704004

82. Skowronska-Krawczyk D, Zhao L, Zhu J, Weinreb RN, Cao G, Luo J, Flagg K, Patel S, Wen C, Krupa M, Luo H, Ouyang H, Lin D, Wang W, Li G, Xu Y, Li O, Chung C, Yeh E, Jafari M, Ai M, Zhong Z, Shi W, Zheng L, Krawczyk M, Chen D, Shi C, Zin C, Zhu J, Mellon PL, Gao W, Abagyan R, Zhang L, Sun X, Zhong S, Zhuo Y, Rosenfeld MG, Liu Y, Zhang K
P16INK4a Upregulation Mediated by SIX6 Defines Retinal Ganglion Cell Pathogenesis in Glaucoma.
Mol Cell, 2015 Sep 17, 59, 931-40, 26365380, PMC4648709

83. Wu W, Bush KT, Liu HC, Zhu C, Abagyan R, Nigam SK
Shared Ligands Between Organic Anion Transporters (OAT1 and OAT6) and Odorant Receptors.
Drug Metab Dispos, 2015 Dec, 43, 1855-63, 26358290, PMC4658493

86. Husby J, Bottegoni G, Kufareva I, Abagyan R, Cavalli A
Structure-based predictions of activity cliffs.
J Chem Inf Model, 2015 May 26, 55, 1062-76, 25918827, PMC4553268

89. Lo IC, Gupta V, Midde KK, Taupin V, Lopez-Sanchez I, Kufareva I, Abagyan R, Randazzo PA, Farquhar MG, Ghosh P
Activation of Gαi at the Golgi by GIV/Girdin imposes finiteness in Arf1 signaling.
Dev Cell, 2015 Apr 20, 33, 189-203, 25865347, PMC4415880

90. Geidl S, Svobodová Vařeková R, Bendová V, Petrusek L, Ionescu CM, Jurka Z, Abagyan R, Koča J
How Does the Methodology of 3D Structure Preparation Influence the Quality of pKa Prediction?
J Chem Inf Model, 2015 Jun 22, 55, 1088-97, 26010215, PMC5098400

91. Stiefl N, Gedeck P, Chin D, Hunt P, Lindvall M, Spiegel K, Springer C, Biller S, Buenemann C, Kanazawa T, Kato M, Lewis R, Martin E, Polyakov V, Tommasi R, van Drie J, Vash B, Whitehead L, Xu Y, Abagyan R, Raush E, Totrov M
FOCUS--Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists.
J Chem Inf Model, 2015 Apr 27, 55, 896-908, 25816021,

92. Mayevu NM, Choe H, Abagyan R, Seong JY, Millar RP, Katz AA, Flanagan CA
Histidine(7.36(305)) in the conserved peptide receptor activation domain of the gonadotropin releasing hormone receptor couples peptide binding and receptor activation.
Mol Cell Endocrinol, 2015 Feb 15, 402, 95-106, 25583361,

93. Dong M, Vattelana AM, Lam PC, Orry AJ, Abagyan R, Christopoulos A, Sexton PM, Haines DR, Miller LJ
Development of a highly selective allosteric antagonist radioligand for the type 1 cholecystokinin receptor and elucidation of its molecular basis of binding.
Mol Pharmacol, 2015 Jan, 87, 130-40, 25319540, PMC4279081

94. Giacoppo JO, C C França T, Kuča K, da Cunha EF, Abagyan R, Mancini DT, Ramalho TC
Molecular modeling and in vitro reactivation study between the oxime BI-6 and acetylcholinesterase inhibited by different nerve agents.
J Biomol Struct Dyn, 2015 Sep, 33, 2048-58, 25407587,

2014

95. Kufareva I, Stephens BS, Holden LG, Qin L, Zhao C, Kawamura T, Abagyan R, Handel TM
Stoichiometry and geometry of the CXC chemokine receptor 4 complex with CXC ligand 12: molecular modeling and experimental validation.
Proc Natl Acad Sci U S A, 2014 Dec 16, 111, E5363-72, 25468967, PMC4273337

97. Kufareva I, Lenoir M, Dancea F, Sridhar P, Raush E, Bissig C, Gruenberg J, Abagyan R, Overduin M
Discovery of novel membrane binding structures and functions.
Biochem Cell Biol, 2014 Dec, 92, 555-63, 25394204, PMC4267288

98. Lin C, Ear J, Midde K, Lopez-Sanchez I, Aznar N, Garcia-Marcos M, Kufareva I, Abagyan R, Ghosh P
Structural basis for activation of trimeric Gi proteins by multiple growth factor receptors via GIV/Girdin.
Mol Biol Cell, 2014 Nov 5, 25, 3654-71, 25187647, PMC4230624

101. Shmelkov E, Grigoryan A, Krachmarov C, Abagyan R, Cardozo T
Sequence-conserved and antibody-accessible sites in the V1V2 domain of HIV-1 gp120 envelope protein.
AIDS Res Hum Retroviruses, 2014 Sep, 30, 927-31, 25051095, PMC4151074

102. Sun N, Chan FY, Lu YJ, Neves MA, Lui HK, Wang Y, Chow KY, Chan KF, Yan SC, Leung YC, Abagyan R, Chan TH, Wong KY
Rational design of berberine-based FtsZ inhibitors with broad-spectrum antibacterial activity.
PLoS One, 2014 May 13, 9, e97514, 24824618, PMC4019636

103. Gabrielsen M, Kurczab R, Siwek A, Wolak M, Ravna AW, Kristiansen K, Kufareva I, Abagyan R, Nowak G, Chilmonczyk Z, Sylte I, Bojarski AJ
Identification of novel serotonin transporter compounds by virtual screening.
J Chem Inf Model, 2014 Mar 24, 54, 933-43, 24521202, PMC3982395

104. Kawamura T, Stephens B, Qin L, Yin X, Dores MR, Smith TH, Grimsey N, Abagyan R, Trejo J, Kufareva I, Fuster MM, Salanga CL, Handel TM
A general method for site specific fluorescent labeling of recombinant chemokines.
PLoS One, 2014 Jan 28, 9, e81454, 24489642, PMC3904831

105. Acharya C, Kufareva I, Ilatovskiy AV, Abagyan R
PeptiSite: a structural database of peptide binding sites in 4D.
Biochem Biophys Res Commun, 2014 Mar 21, 445, 717-23, 24406170, PMC3975830

108. Matos KS, da Cunha EF, Abagyan R, Ramalho TC
Computational evidence for the reactivation process of human acetylcholinesterase inhibited by carbamates.
Comb Chem High Throughput Screen, 2014, 17, 554-64, 24344993,

2013

109. Ilatovskiy AV, Abagyan R, Kufareva I
Quantum Mechanics Approaches to Drug Research in the Era of Structural Chemogenomics.
Int J Quantum Chem, 2013 Jun 15, 113, 1669-1675, 25414519, PMC4235788

110. Rueda M, Orozco M, Totrov M, Abagyan R
BioSuper: a web tool for the superimposition of biomolecules and assemblies with rotational symmetry.
BMC Struct Biol, 2013 Dec 13, 13, 32, 24330655, PMC3924234

112. Lindin I, Wuxiuer Y, Kufareva I, Abagyan R, Moens U, Sylte I, Ravna AW
Homology modeling and ligand docking of Mitogen-activated protein kinase-activated protein kinase 5 (MK5).
Theor Biol Med Model, 2013 Sep 14, 10, 56, 24034446, PMC3848485

113. Lane JR, Chubukov P, Liu W, Canals M, Cherezov V, Abagyan R, Stevens RC, Katritch V
Structure-based ligand discovery targeting orthosteric and allosteric pockets of dopamine receptors.
Mol Pharmacol, 2013 Dec, 84, 794-807, 24021214, PMC3834142

114. Chan FY, Sun N, Neves MA, Lam PC, Chung WH, Wong LK, Chow HY, Ma DL, Chan PH, Leung YC, Chan TH, Abagyan R, Wong KY
Identification of a new class of FtsZ inhibitors by structure-based design and in vitro screening.
J Chem Inf Model, 2013 Aug 26, 53, 2131-40, 23848971,

115. Harikumar KG, Cawston EE, Lam PC, Patil A, Orry A, Henke BR, Abagyan R, Christopoulos A, Sexton PM, Miller LJ
Molecular basis for benzodiazepine agonist action at the type 1 cholecystokinin receptor.
J Biol Chem, 2013 Jul 19, 288, 21082-95, 23754289, PMC3774375

116. Bissig C, Lenoir M, Velluz MC, Kufareva I, Abagyan R, Overduin M, Gruenberg J
Viral infection controlled by a calcium-dependent lipid-binding module in ALIX.
Dev Cell, 2013 May 28, 25, 364-73, 23664863, PMC4129370

117. Kufareva I, Stephens B, Gilliland CT, Wu B, Fenalti G, Hamel D, Stevens RC, Abagyan R, Handel TM
A novel approach to quantify G-protein-coupled receptor dimerization equilibrium using bioluminescence resonance energy transfer.
Methods Mol Biol, 2013, 1013, 93-127, 23625495, PMC4091634

118. Vařeková RS, Geidl S, Ionescu CM, Skřehota O, Bouchal T, Sehnal D, Abagyan R, Koča J
Predicting p Ka values from EEM atomic charges.
J Cheminform, 2013 Apr 10, 5, 18, 23574978, PMC3663834

119. Gabrielsen M, Wołosewicz K, Zawadzka A, Kossakowski J, Nowak G, Wolak M, Stachowicz K, Siwek A, Ravna AW, Kufareva I, Kozerski L, Bednarek E, Sitkowski J, Bocian W, Abagyan R, Bojarski AJ, Sylte I, Chilmonczyk Z
Synthesis, antidepressant evaluation and docking studies of long-chain alkylnitroquipazines as serotonin transporter inhibitors.
Chem Biol Drug Des, 2013 Jun, 81, 695-706, 23574807, PMC3665732

120. Katiyar S, Kufareva I, Behera R, Thomas SM, Ogata Y, Pollastri M, Abagyan R, Mensa-Wilmot K
Lapatinib-binding protein kinases in the African trypanosome: identification of cellular targets for kinase-directed chemical scaffolds.
PLoS One, 2013, 8, e56150, 23437089, PMC3577790 , pdf

121. Schug, Abagyan, Blumberg, Collins, Crews, DeFur, Dickerson, Edwards, Gore, Guilette, Hayes, Heindel, Moores,Patisaul, Tal, Thayer, Vanderberg, Warner, Watson, vom Saal, Zoeller, O'Brien, Myers
Designing endocrine disruption out of the next generation of chemicals
Green Chem., 2013, 15, 181-198, ,

2012

129. Dong M, Xu X, Ball AM, Makhoul JA, Lam PC, Pinon DI, Orry A, Sexton PM, Abagyan R, Miller LJ
Mapping spatial approximations between the amino terminus of secretin and each of the extracellular loops of its receptor using cysteine trapping.
FASEB J, 2012 Dec, 26, 5092-105, 22964305, PMC3509059

130. Wein AN, Williams BN, Liu S, Ermolinsky B, Provenzano D, Abagyan R, Orry A, Leppla SH, Peredelchuk M
Small molecule inhibitors of Bacillus anthracis protective antigen proteolytic activation and oligomerization.
J Med Chem, 2012 Sep 27, 55, 7998-8006, 22954387, PMC3474531

131. Leung CH, Zhong HJ, Yang H, Cheng Z, Chan DS, Ma VP, Abagyan R, Wong CY, Ma DL
A metal-based inhibitor of tumor necrosis factor-α.
Angew Chem Int Ed Engl, 2012 Sep 3, 51, 9010-4, 22807261,

133. Chan FY, Neves MA, Sun N, Tsang MW, Leung YC, Chan TH, Abagyan R, Wong KY
Validation of the AmpC β-lactamase binding site and identification of inhibitors with novel scaffolds.
J Chem Inf Model, 2012 May 25, 52, 1367-75, 22559726,

135. Tosh DK, Phan K, Gao ZG, Gakh AA, Xu F, Deflorian F, Abagyan R, Stevens RC, Jacobson KA, Katritch V
Optimization of adenosine 5'-carboxamide derivatives as adenosine receptor agonists using structure-based ligand design and fragment screening.
J Med Chem, 2012 May 10, 55, 4297-308, 22486652, PMC3479662

136. Cawston EE, Lam PC, Harikumar KG, Dong M, Ball AM, Augustine ML, Akgün E, Portoghese PS, Orry A, Abagyan R, Sexton PM, Miller LJ
Molecular basis for binding and subtype selectivity of 1,4-benzodiazepine antagonist ligands of the cholecystokinin receptor.
J Biol Chem, 2012 May 25, 287, 18618-35, 22467877, PMC3365725

137. Sager G, Ørvoll EØ, Lysaa RA, Kufareva I, Abagyan R, Ravna AW
Novel cGMP efflux inhibitors identified by virtual ligand screening (VLS) and confirmed by experimental studies.
J Med Chem, 2012 Apr 12, 55, 3049-57, 22380603, PMC4181661 , pdf

140. Katritch V, Rueda M, Abagyan R
Ligand-guided receptor optimization.
Methods Mol Biol, 2012, 857, 189-205, 22323222,

141. Jarończyk M, Wołosewicz K, Gabrielsen M, Nowak G, Kufareva I, Mazurek AP, Ravna AW, Abagyan R, Bojarski AJ, Sylte I, Chilmonczyk Z
Synthesis, in vitro binding studies and docking of long-chain arylpiperazine nitroquipazine analogues, as potential serotonin transporter inhibitors.
Eur J Med Chem, 2012 Mar, 49, 200-10, 22309909, PMC3365592

142. Abagyan R
Computational chemistry in 25 years.
J Comput Aided Mol Des, 2012 Jan, 26, 9-10, 22160588, , pdf

144. Gabrielsen M, Kurczab R, Ravna AW, Kufareva I, Abagyan R, Chilmonczyk Z, Bojarski AJ, Sylte I
Molecular mechanism of serotonin transporter inhibition elucidated by a new flexible docking protocol.
Eur J Med Chem, 2012 Jan, 47, 24-37, 22071255, PMC3357065 , pdf

2011

146. Lin C, Ear J, Pavlova Y, Mittal Y, Kufareva I, Ghassemian M, Abagyan R, Garcia-Marcos M, Ghosh P
Tyrosine phosphorylation of the Gα-interacting protein GIV promotes activation of phosphoinositide 3-kinase during cell migration.
Sci Signal, 2011 Sep 27, 4, ra64, 21954290, PMC4226136

149. Svobodová Vareková R, Geidl S, Ionescu CM, Skrehota O, Kudera M, Sehnal D, Bouchal T, Abagyan R, Huber HJ, Koca J
Predicting pK(a) values of substituted phenols from atomic charges: comparison of different quantum mechanical methods and charge distribution schemes.
J Chem Inf Model, 2011 Aug 22, 51, 1795-806, 21761919, , pdf

150. Teplova M, Malinina L, Darnell JC, Song J, Lu M, Abagyan R, Musunuru K, Teplov A, Burley SK, Darnell RB, Patel DJ
Protein-RNA and protein-protein recognition by dual KH1/2 domains of the neuronal splicing factor Nova-1.
Structure, 2011 Jul 13, 19, 930-44, 21742260, PMC3134789 , pdf

152. Bottegoni G, Rocchia W, Rueda M, Abagyan R, Cavalli A
Systematic exploitation of multiple receptor conformations for virtual ligand screening.
PLoS One, 2011, 6, e18845, 21625529, PMC3098722 , pdf

153. Dong M, Lam PC, Pinon DI, Hosohata K, Orry A, Sexton PM, Abagyan R, Miller LJ
Molecular basis of secretin docking to its intact receptor using multiple photolabile probes distributed throughout the pharmacophore.
J Biol Chem, 2011 Jul 8, 286, 23888-99, 21566140, PMC3129170 , pdf

154. Lee WH, Yue WW, Raush E, Totrov M, Abagyan R, Oppermann U, Marsden BD
Interactive JIMD articles using the iSee concept: turning a new page on structural biology data.
J Inherit Metab Dis, 2011 Jun, 34, 565-7, 21509537,

155. Miller LJ, Chen Q, Lam PC, Pinon DI, Sexton PM, Abagyan R, Dong M
Refinement of glucagon-like peptide 1 docking to its intact receptor using mid-region photolabile probes and molecular modeling.
J Biol Chem, 2011 May 6, 286, 15895-907, 21454562, PMC3091199 , pdf

156. Leung CH, Chan DS, Yang H, Abagyan R, Lee SM, Zhu GY, Fong WF, Ma DL
A natural product-like inhibitor of NEDD8-activating enzyme.
Chem Commun (Camb), 2011 Mar 7, 47, 2511-3, 21240405, , pdf

2010

160. Reynolds, K., Katritch, V., Abagyan, R.
Structure and modeling of GPCRs: implications for drug discovery
In: GPCR Molecular Pharmacology and Drug Targeting: Shifting Paradigms and New Directions (ed. Gilchrist, A.), Wiley & Sons, 2010, 1, 385–433, ,

161. Rueda M, Katritch V, Raush E, Abagyan R
SimiCon: a web tool for protein-ligand model comparison through calculation of equivalent atomic contacts.
Bioinformatics, 2010 Nov 1, 26, 2784-5, 20871105, PMC2981495 , pdf

162. Wacker D, Fenalti G, Brown MA, Katritch V, Abagyan R, Cherezov V, Stevens RC
Conserved binding mode of human beta2 adrenergic receptor inverse agonists and antagonist revealed by X-ray crystallography.
J Am Chem Soc, 2010 Aug 25, 132, 11443-5, 20669948, PMC2923663 , pdf

164. Odell LR, Howan D, Gordon CP, Robertson MJ, Chau N, Mariana A, Whiting AE, Abagyan R, Daniel JA, Gorgani NN, Robinson PJ, McCluskey A
The pthaladyns: GTP competitive inhibitors of dynamin I and II GTPase derived from virtual screening.
J Med Chem, 2010 Jul 22, 53, 5267-80, 20575553, , pdf

165. Bowers EM, Yan G, Mukherjee C, Orry A, Wang L, Holbert MA, Crump NT, Hazzalin CA, Liszczak G, Yuan H, Larocca C, Saldanha SA, Abagyan R, Sun Y, Meyers DJ, Marmorstein R, Mahadevan LC, Alani RM, Cole PA
Virtual ligand screening of the p300/CBP histone acetyltransferase: identification of a selective small molecule inhibitor.
Chem Biol, 2010 May 28, 17, 471-82, 20534345, PMC2884008 , pdf

168. Chan DS, Lee HM, Yang F, Che CM, Wong CC, Abagyan R, Leung CH, Ma DL
Structure-based discovery of natural-product-like TNF-α inhibitors.
Angew Chem Int Ed Engl, 2010 Apr 6, 49, 2860-4, 20235259, PMC4162403 , pdf

169. Grigoryan AV, Kufareva I, Totrov M, Abagyan RA
Spatial chemical distance based on atomic property fields.
J Comput Aided Mol Des, 2010 Mar, 24, 173-82, 20229197, PMC2858276 , pdf

170. Dong M, Lam PC, Pinon DI, Orry A, Sexton PM, Abagyan R, Miller LJ
Secretin occupies a single protomer of the homodimeric secretin receptor complex: insights from photoaffinity labeling studies using dual sites of covalent attachment.
J Biol Chem, 2010 Mar 26, 285, 9919-31, 20100828, PMC2843239 , pdf

172. Katritch V, Rueda M, Lam PC, Yeager M, Abagyan R
GPCR 3D homology models for ligand screening: lessons learned from blind predictions of adenosine A2a receptor complex.
Proteins, 2010 Jan, 78, 197-211, 20063437, PMC2805832 , pdf

173. Rueda M, Bottegoni G, Abagyan R
Recipes for the selection of experimental protein conformations for virtual screening.
J Chem Inf Model, 2010 Jan, 50, 186-93, 20000587, PMC2811216 , pdf

174. Chow KH, Sun RW, Lam JB, Li CK, Xu A, Ma DL, Abagyan R, Wang Y, Che CM
A gold(III) porphyrin complex with antitumor properties targets the Wnt/beta-catenin pathway.
Cancer Res, 2010 Jan 1, 70, 329-37, 19996284,

2009

175. Wu P, Ma DL, Leung CH, Yan SC, Zhu N, Abagyan R, Che CM
Stabilization of G-quadruplex DNA with platinum(II) Schiff base complexes: luminescent probe and down-regulation of c-myc oncogene expression.
Chemistry, 2009 Dec 7, 15, 13008-21, 19876976,

176. Lee WH, Atienza-Herrero J, Abagyan R, Marsden BD
SGC--structural biology and human health: a new approach to publishing structural biology results.
PLoS One, 2009 Oct 20, 4, e7675, 19847312, PMC2762615

179. Bisson WH, Koch DC, O'Donnell EF, Khalil SM, Kerkvliet NI, Tanguay RL, Abagyan R, Kolluri SK
Modeling of the aryl hydrocarbon receptor (AhR) ligand binding domain and its utility in virtual ligand screening to predict new AhR ligands.
J Med Chem, 2009 Sep 24, 52, 5635-41, 19719119, PMC3289977

180. Garzon JI, Lopéz-Blanco JR, Pons C, Kovacs J, Abagyan R, Fernandez-Recio J, Chacon P
FRODOCK: a new approach for fast rotational protein-protein docking.
Bioinformatics, 2009 Oct 1, 25, 2544-51, 19620099, PMC2800348

181. Simms J, Hall NE, Lam PH, Miller LJ, Christopoulos A, Abagyan R, Sexton PM
Homology modeling of GPCRs.
Methods Mol Biol, 2009, 552, 97-113, 19513644,

182. Dong M, Lam PC, Pinon DI, Abagyan R, Miller LJ
Elucidation of the molecular basis of cholecystokinin Peptide docking to its receptor using site-specific intrinsic photoaffinity labeling and molecular modeling.
Biochemistry, 2009 Jun 16, 48, 5303-12, 19441839, PMC3443625

183. Rueda M, Bottegoni G, Abagyan R
Consistent improvement of cross-docking results using binding site ensembles generated with elastic network normal modes.
J Chem Inf Model, 2009 Mar, 49, 716-25, 19434904, PMC2891173

184. Gao F, Harikumar KG, Dong M, Lam PC, Sexton PM, Christopoulos A, Bordner A, Abagyan R, Miller LJ
Functional importance of a structurally distinct homodimeric complex of the family B G protein-coupled secretin receptor.
Mol Pharmacol, 2009 Aug, 76, 264-74, 19429716, PMC2713122

186. Wu YW, Goody RS, Abagyan R, Alexandrov K
Structure of the disordered C terminus of Rab7 GTPase induced by binding to the Rab geranylgeranyl transferase catalytic complex reveals the mechanism of Rab prenylation.
J Biol Chem, 2009 May 8, 284, 13185-92, 19240028, PMC2676050

187. Nicola G, Abagyan R
Structure-based approaches to antibiotic drug discovery.
Curr Protoc Microbiol, 2009 Feb, Chapter 17, Unit17.2, 19235149,

188. Reynolds KA, Katritch V, Abagyan R
Identifying conformational changes of the beta(2) adrenoceptor that enable accurate prediction of ligand/receptor interactions and screening for GPCR modulators.
J Comput Aided Mol Des, 2009 May, 23, 273-88, 19148767, PMC2667566

2008

191. Bisson WH, Abagyan R, Cavasotto CN
Molecular basis of agonicity and antagonicity in the androgen receptor studied by molecular dynamics simulations.
J Mol Graph Model, 2008 Nov, 27, 452-8, 18805032,

192. Kovacs JA, Yeager M, Abagyan R
Damped-dynamics flexible fitting.
Biophys J, 2008 Oct, 95, 3192-207, 18586844, PMC2547429

193. Dong M, Lam PC, Pinon DI, Sexton PM, Abagyan R, Miller LJ
Spatial approximation between secretin residue five and the third extracellular loop of its receptor provides new insight into the molecular basis of natural agonist binding.
Mol Pharmacol, 2008 Aug, 74, 413-22, 18467541, PMC3879803

194. Ma DL, Lai TS, Chan FY, Chung WH, Abagyan R, Leung YC, Wong KY
Discovery of a drug-like G-quadruplex binding ligand by high-throughput docking.
ChemMedChem, 2008 Jun, 3, 881-4, 18383062, , pdf

195. Nicola G, Smith CA, Abagyan R
New method for the assessment of all drug-like pockets across a structural genome.
J Comput Biol, 2008 Apr, 15, 231-40, 18333758, PMC2660599

196. Totrov M, Abagyan R
Flexible ligand docking to multiple receptor conformations: a practical alternative.
Curr Opin Struct Biol, 2008 Apr, 18, 178-84, 18302984, PMC2396190 , pdf

197. Lee HS, Choi J, Kufareva I, Abagyan R, Filikov A, Yang Y, Yoon S
Optimization of high throughput virtual screening by combining shape-matching and docking methods.
J Chem Inf Model, 2008 Mar, 48, 489-97, 18302357, , pdf

199. Medina M, Abagyan R, Gómez-Moreno C, Fernandez-Recio J
Docking analysis of transient complexes: interaction of ferredoxin-NADP+ reductase with ferredoxin and flavodoxin.
Proteins, 2008 Aug 15, 72, 848-62, 18260112, PMC4162409

200. Cavasotto CN, Orry AJ, Murgolo NJ, Czarniecki MF, Kocsi SA, Hawes BE, O'Neill KA, Hine H, Burton MS, Voigt JH, Abagyan RA, Bayne ML, Monsma FJ Jr
Discovery of novel chemotypes to a G-protein-coupled receptor through ligand-steered homology modeling and structure-based virtual screening.
J Med Chem, 2008 Feb 14, 51, 581-8, 18198821,

2007

201. Hayashi T, Mo JH, Gong X, Rossetto C, Jang A, Beck L, Elliott GI, Kufareva I, Abagyan R, Broide DH, Lee J, Raz E
3-Hydroxyanthranilic acid inhibits PDK1 activation and suppresses experimental asthma by inducing T cell apoptosis.
Proc Natl Acad Sci U S A, 2007 Nov 20, 104, 18619-24, 18003900, PMC2141826

202. Katritch V, Byrd CM, Tseitin V, Dai D, Raush E, Totrov M, Abagyan R, Jordan R, Hruby DE
Discovery of small molecule inhibitors of ubiquitin-like poxvirus proteinase I7L using homology modeling and covalent docking approaches.
J Comput Aided Mol Des, 2007 Oct-Nov, 21, 549-58, 17960327,

203. Szewczuk LM, Saldanha SA, Ganguly S, Bowers EM, Javoroncov M, Karanam B, Culhane JC, Holbert MA, Klein DC, Abagyan R, Cole PA
De novo discovery of serotonin N-acetyltransferase inhibitors.
J Med Chem, 2007 Nov 1, 50, 5330-8, 17924613, PMC2531295

204. Mallya M, Phillips RL, Saldanha SA, Gooptu B, Brown SC, Termine DJ, Shirvani AM, Wu Y, Sifers RN, Abagyan R, Lomas DA
Small molecules block the polymerization of Z alpha1-antitrypsin and increase the clearance of intracellular aggregates.
J Med Chem, 2007 Nov 1, 50, 5357-63, 17918823, PMC2631427

205. Chrencik JE, Brooun A, Recht MI, Nicola G, Davis LK, Abagyan R, Widmer H, Pasquale EB, Kuhn P
Three-dimensional structure of the EphB2 receptor in complex with an antagonistic peptide reveals a novel mode of inhibition.
J Biol Chem, 2007 Dec 14, 282, 36505-13, 17897949, PMC4370777

206. Harikumar KG, Lam PC, Dong M, Sexton PM, Abagyan R, Miller LJ
Fluorescence resonance energy transfer analysis of secretin docking to its receptor: mapping distances between residues distributed throughout the ligand pharmacophore and distinct receptor residues.
J Biol Chem, 2007 Nov 9, 282, 32834-43, 17827151,

208. Outeiro TF, Kontopoulos E, Altmann SM, Kufareva I, Strathearn KE, Amore AM, Volk CB, Maxwell MM, Rochet JC, McLean PJ, Young AB, Abagyan R, Feany MB, Hyman BT, Kazantsev AG
Sirtuin 2 inhibitors rescue alpha-synuclein-mediated toxicity in models of Parkinson's disease.
Science, 2007 Jul 27, 317, 516-9, 17588900,

209. Kovacs JA, Baker KA, Altenberg GA, Abagyan R, Yeager M
Molecular modeling and mutagenesis of gap junction channels.
Prog Biophys Mol Biol, 2007 May-Jun, 94, 15-28, 17524457, PMC2819402

210. Nicola G, Smith CA, Lucumi E, Kuo MR, Karagyozov L, Fidock DA, Sacchettini JC, Abagyan R
Discovery of novel inhibitors targeting enoyl-acyl carrier protein reductase in Plasmodium falciparum by structure-based virtual screening.
Biochem Biophys Res Commun, 2007 Jul 6, 358, 686-91, 17509532, PMC1987361

211. Raduner S, Bisson W, Abagyan R, Altmann KH, Gertsch J
Self-assembling cannabinomimetics: supramolecular structures of N-alkyl amides.
J Nat Prod, 2007 Jun, 70, 1010-5, 17497806,

212. Kovacs JA, Yeager M, Abagyan R
Computational prediction of atomic structures of helical membrane proteins aided by EM maps.
Biophys J, 2007 Sep 15, 93, 1950-9, 17496035, PMC1959528

213. Dong M, Lam PC, Gao F, Hosohata K, Pinon DI, Sexton PM, Abagyan R, Miller LJ
Molecular approximations between residues 21 and 23 of secretin and its receptor: development of a model for peptide docking with the amino terminus of the secretin receptor.
Mol Pharmacol, 2007 Aug, 72, 280-90, 17475809,

214. Dong M, Ding XQ, Thomas SE, Gao F, Lam PC, Abagyan R, Miller LJ
Role of lysine187 within the second extracellular loop of the type A cholecystokinin receptor in agonist-induced activation. Use of complementary charge-reversal mutagenesis to define a functionally important interdomain interaction.
Biochemistry, 2007 Apr 17, 46, 4522-31, 17381074, PMC2580722

216. Garzón JI, Kovacs J, Abagyan R, Chacón P
DFprot: a webtool for predicting local chain deformability.
Bioinformatics, 2007 Apr 1, 23, 901-2, 17277334,

217. Garzón JI, Kovacs J, Abagyan R, Chacón P
ADP_EM: fast exhaustive multi-resolution docking for high-throughput coverage.
Bioinformatics, 2007 Feb 15, 23, 427-33, 17150992,

2006

218. Saldanha SA, Kaler G, Cottam HB, Abagyan R, Taylor SS
Assay principle for modulators of protein-protein interactions and its application to non-ATP-competitive ligands targeting protein kinase A.
Anal Chem, 2006 Dec 15, 78, 8265-72, 17165815, PMC3435108

219. Malinina L, Malakhova ML, Kanack AT, Lu M, Abagyan R, Brown RE, Patel DJ
The liganding of glycolipid transfer protein is controlled by glycolipid acyl structure.
PLoS Biol, 2006 Nov, 4, e362, 17105344, PMC1618416

220. Budagyan L, Abagyan R
Weighted quality estimates in machine learning.
Bioinformatics, 2006 Nov 1, 22, 2597-603, 16935929,

221. Altmann SM, Muryshev A, Fossale E, Maxwell MM, Norflus FN, Fox J, Hersch SM, Young AB, MacDonald ME, Abagyan R, Kazantsev AG
Discovery of bioactive small-molecule inhibitor of poly adp-ribose polymerase: implications for energy-deficient cells.
Chem Biol, 2006 Jul, 13, 765-70, 16873024,

222. Huang Y, Qiao F, Abagyan R, Hazard S, Tomlinson S
Defining the CD59-C9 binding interaction.
J Biol Chem, 2006 Sep 15, 281, 27398-404, 16844690,

223. Orry AJ, Abagyan RA, Cavasotto CN
Structure-based development of target-specific compound libraries.
Drug Discov Today, 2006 Mar, 11, 261-6, 16580603,

225. Smith CA, Want EJ, O'Maille G, Abagyan R, Siuzdak G
XCMS: processing mass spectrometry data for metabolite profiling using nonlinear peak alignment, matching, and identification.
Anal Chem, 2006 Feb 1, 78, 779-87, 16448051,

226. Cavasotto CN, Ortiz MA, Abagyan RA, Piedrafita FJ
In silico identification of novel EGFR inhibitors with antiproliferative activity against cancer cells.
Bioorg Med Chem Lett, 2006 Apr 1, 16, 1969-74, 16413185,

2005

228. Smith CA, O'Maille G, Want EJ, Qin C, Trauger SA, Brandon TR, Custodio DE, Abagyan R, Siuzdak G
METLIN: a metabolite mass spectral database.
Ther Drug Monit, 2005 Dec, 27, 747-51, 16404815,

229. Cardozo T, Abagyan R
Druggability of SCF ubiquitin ligase-protein interfaces.
Methods Enzymol, 2005, 399, 634-53, 16338386,

230. Hill T, Odell LR, Edwards JK, Graham ME, McGeachie AB, Rusak J, Quan A, Abagyan R, Scott JL, Robinson PJ, McCluskey A
Small molecule inhibitors of dynamin I GTPase activity: development of dimeric tyrphostins.
J Med Chem, 2005 Dec 1, 48, 7781-8, 16302817,

231. Tetko IV, Abagyan R, Oprea TI
Surrogate data--a secure way to share corporate data.
J Comput Aided Mol Des, 2005 Sep-Oct, 19, 749-64, 16267691,

232. Huang Y, Smith CA, Song H, Morgan BP, Abagyan R, Tomlinson S
Insights into the human CD59 complement binding interface toward engineering new therapeutics.
J Biol Chem, 2005 Oct 7, 280, 34073-9, 16079145,

233. Cavasotto CN, Kovacs JA, Abagyan RA
Representing receptor flexibility in ligand docking through relevant normal modes.
J Am Chem Soc, 2005 Jul 6, 127, 9632-40, 15984891,

234. Forino M, Johnson S, Wong TY, Rozanov DV, Savinov AY, Li W, Fattorusso R, Becattini B, Orry AJ, Jung D, Abagyan RA, Smith JW, Alibek K, Liddington RC, Strongin AY, Pellecchia M
Efficient synthetic inhibitors of anthrax lethal factor.
Proc Natl Acad Sci U S A, 2005 Jul 5, 102, 9499-504, 15983377, PMC1160517

235. Fernández-Recio J, Abagyan R, Totrov M
Improving CAPRI predictions: optimized desolvation for rigid-body docking.
Proteins, 2005 Aug 1, 60, 308-13, 15981266,

236. Bordner AJ, Abagyan R
Statistical analysis and prediction of protein-protein interfaces.
Proteins, 2005 Aug 15, 60, 353-66, 15906321,

238. Bordner AJ, Abagyan R
REVCOM: a robust Bayesian method for evolutionary rate estimation.
Bioinformatics, 2005 May 15, 21, 2315-21, 15749694,

2004

240. An J, Totrov M, Abagyan R
Comprehensive identification of "druggable" protein ligand binding sites.
Genome Inform, 2004, 15, 31-41, 15706489,

242. Cavasotto CN, Liu G, James SY, Hobbs PD, Peterson VJ, Bhattacharya AA, Kolluri SK, Zhang XK, Leid M, Abagyan R, Liddington RC, Dawson MI
Determinants of retinoid X receptor transcriptional antagonism.
J Med Chem, 2004 Aug 26, 47, 4360-72, 15317450,

243. Kovacs JA, Chacón P, Abagyan R
Predictions of protein flexibility: first-order measures.
Proteins, 2004 Sep 1, 56, 661-8, 15281119,

244. Hill TA, Odell LR, Quan A, Abagyan R, Ferguson G, Robinson PJ, McCluskey A
Long chain amines and long chain ammonium salts as novel inhibitors of dynamin GTPase activity.
Bioorg Med Chem Lett, 2004 Jun 21, 14, 3275-8, 15149689,

245. Marsden B, Abagyan R
SAD--a normalized structural alignment database: improving sequence-structure alignments.
Bioinformatics, 2004 Oct 12, 20, 2333-44, 15087320,

246. Cavasotto CN, Abagyan RA
Protein flexibility in ligand docking and virtual screening to protein kinases.
J Mol Biol, 2004 Mar 12, 337, 209-25, 15001363,

247. Fernández-Recio J, Totrov M, Abagyan R
Identification of protein-protein interaction sites from docking energy landscapes.
J Mol Biol, 2004 Jan 16, 335, 843-65, 14687579,

2003

248. Bursulaya BD, Totrov M, Abagyan R, Brooks CL 3rd
Comparative study of several algorithms for flexible ligand docking.
J Comput Aided Mol Des, 2003 Nov, 17, 755-63, 15072435,

249. Zhou Y, Abagyan R
Algorithms for high-density oligonucleotide array.
Curr Opin Drug Discov Devel, 2003 May, 6, 339-45, 12833666,

250. Schapira M, Abagyan R, Totrov M
Nuclear hormone receptor targeted virtual screening.
J Med Chem, 2003 Jul 3, 46, 3045-59, 12825943,

251. Fernández-Recio J, Totrov M, Abagyan R
ICM-DISCO docking by global energy optimization with fully flexible side-chains.
Proteins, 2003 Jul 1, 52, 113-7, 12784376,

252. Schapira M, Raaka BM, Das S, Fan L, Totrov M, Zhou Z, Wilson SR, Abagyan R, Samuels HH
Discovery of diverse thyroid hormone receptor antagonists by high-throughput docking.
Proc Natl Acad Sci U S A, 2003 Jun 10, 100, 7354-9, 12777627, PMC165879

254. Eneqvist T, Lundberg E, Nilsson L, Abagyan R, Sauer-Eriksson AE
The transthyretin-related protein family.
Eur J Biochem, 2003 Feb, 270, 518-32, 12542701,

2002

256. Volkman SK, Hartl DL, Wirth DF, Nielsen KM, Choi M, Batalov S, Zhou Y, Plouffe D, Le Roch KG, Abagyan R, Winzeler EA
Excess polymorphisms in genes for membrane proteins in Plasmodium falciparum.
Science, 2002 Oct 4, 298, 216-8, 12364807,

257. Brive L, Abagyan R
Computational structural proteomics.
Ernst Schering Res Found Workshop, 2002, , 149-66, 12061000,

258. Fernandez-Recio J, Totrov M, Abagyan R
Screened charge electrostatic model in protein-protein docking simulations.
Pac Symp Biocomput, 2002, , 552-63, 11928507,

259. Schapira M, Abagyan R, Totrov M
Structural model of nicotinic acetylcholine receptor isotypes bound to acetylcholine and nicotine.
BMC Struct Biol, 2002, 2, 1, 11860617, PMC65631

260. Zhou Y, Abagyan R
Match-only integral distribution (MOID) algorithm for high-density oligonucleotide array analysis.
BMC Bioinformatics, 2002, 3, 3, 11835687, PMC65509

261. Fernández-Recio J, Totrov M, Abagyan R
Soft protein-protein docking in internal coordinates.
Protein Sci, 2002 Feb, 11, 280-91, 11790838, PMC2373434

2001

265. Norledge BV, Lambeir AM, Abagyan RA, Rottmann A, Fernandez AM, Filimonov VV, Peter MG, Wierenga RK
Modeling, mutagenesis, and structural studies on the fully conserved phosphate-binding loop (loop 8) of triosephosphate isomerase: toward a new substrate specificity.
Proteins, 2001 Feb 15, 42, 383-9, 11151009,

2000

266. Filikov AV, Mohan V, Vickers TA, Griffey RH, Cook PD, Abagyan RA, James TL
Identification of ligands for RNA targets via structure-based virtual screening: HIV-1 TAR.
J Comput Aided Mol Des, 2000 Aug, 14, 593-610, 10921774,

267. Gantt S, Persson C, Rose K, Birkett AJ, Abagyan R, Nussenzweig V
Antibodies against thrombospondin-related anonymous protein do not inhibit Plasmodium sporozoite infectivity in vivo.
Infect Immun, 2000 Jun, 68, 3667-73, 10816526, PMC97657

268. Kelly PD, Chu F, Woods IG, Ngo-Hazelett P, Cardozo T, Huang H, Kimm F, Liao L, Yan YL, Zhou Y, Johnson SL, Abagyan R, Schier AF, Postlethwait JH, Talbot WS
Genetic linkage mapping of zebrafish genes and ESTs.
Genome Res, 2000 Apr, 10, 558-67, 10779498, PMC310859

269. Jin E, Katritch V, Olson WK, Kharatisvili M, Abagyan R, Pilch DS
Aminoglycoside binding in the major groove of duplex RNA: the thermodynamic and electrostatic forces that govern recognition.
J Mol Biol, 2000 Apr 21, 298, 95-110, 10756107,

270. Tomko RP, Johansson CB, Totrov M, Abagyan R, Frisén J, Philipson L
Expression of the adenovirus receptor and its interaction with the fiber knob.
Exp Cell Res, 2000 Feb 25, 255, 47-55, 10666333,

272. Cardozo T, Batalov S, Abagyan R
Estimating local backbone structural deviation in homology models.
Comput Chem, 2000 Jan, 24, 13-31, 10642877,

1999

273. Li D, Desai-Yajnik V, Lo E, Schapira M, Abagyan R, Samuels HH
NRIF3 is a novel coactivator mediating functional specificity of nuclear hormone receptors.
Mol Cell Biol, 1999 Oct, 19, 7191-202, 10490654, PMC84712

274. Stigler RD, Hoffmann B, Abagyan R, Schneider-Mergener J
Soft docking an L and a D peptide to an anticholera toxin antibody using internal coordinate mechanics.
Structure, 1999 Jun 15, 7, 663-70, 10404595,

275. Schapira M, Totrov M, Abagyan R
Prediction of the binding energy for small molecules, peptides and proteins.
J Mol Recognit, 1999 May-Jun, 12, 177-90, 10398408,

276. Gates MA, Kim L, Egan ES, Cardozo T, Sirotkin HI, Dougan ST, Lashkari D, Abagyan R, Schier AF, Talbot WS
A genetic linkage map for zebrafish: comparative analysis and localization of genes and expressed sequences.
Genome Res, 1999 Apr, 9, 334-47, 10207156,

277. Zhang HF, Yu J, Chen S, Morgan BP, Abagyan R, Tomlinson S
Identification of the individual residues that determine human CD59 species selective activity.
J Biol Chem, 1999 Apr 16, 274, 10969-74, 10196177,

1998

283. Srivastava S, Osten P, Vilim FS, Khatri L, Inman G, States B, Daly C, DeSouza S, Abagyan R, Valtschanoff JG, Weinberg RJ, Ziff EB
Novel anchorage of GluR2/3 to the postsynaptic density by the AMPA receptor-binding protein ABP.
Neuron, 1998 Sep, 21, 581-91, 9768844,

284. Isakoff SJ, Cardozo T, Andreev J, Li Z, Ferguson KM, Abagyan R, Lemmon MA, Aronheim A, Skolnik EY
Identification and analysis of PH domain-containing targets of phosphatidylinositol 3-kinase using a novel in vivo assay in yeast.
EMBO J, 1998 Sep 15, 17, 5374-87, 9736615, PMC1170863

286. Patel IR, Attur MG, Patel RN, Stuchin SA, Abagyan RA, Abramson SB, Amin AR
TNF-alpha convertase enzyme from human arthritis-affected cartilage: isolation of cDNA by differential display, expression of the active enzyme, and regulation of TNF-alpha.
J Immunol, 1998 May 1, 160, 4570-9, 9574564,

1997

287. Mathieu M, Modis Y, Zeelen JP, Engel CK, Abagyan RA, Ahlberg A, Rasmussen B, Lamzin VS, Kunau WH, Wierenga RK
The 1.8 A crystal structure of the dimeric peroxisomal 3-ketoacyl-CoA thiolase of Saccharomyces cerevisiae: implications for substrate binding and reaction mechanism.
J Mol Biol, 1997 Oct 31, 273, 714-28, 9402066,

289. Rashin AA, Rashin BH, Rashin A, Abagyan R
Evaluating the energetics of empty cavities and internal mutations in proteins.
Protein Sci, 1997 Oct, 6, 2143-58, 9336837, PMC2143572

290. Yu J, Dong S, Rushmere NK, Morgan BP, Abagyan R, Tomlinson S
Mapping the regions of the complement inhibitor CD59 responsible for its species selective activity.
Biochemistry, 1997 Aug 5, 36, 9423-8, 9235986,

291. Koonin EV, Abagyan RA
TSG101 may be the prototype of a class of dominant negative ubiquitin regulators.
Nat Genet, 1997 Aug, 16, 330-1, 9241264,

292. Abagyan RA, Totrov MM
Contact area difference (CAD): a robust measure to evaluate accuracy of protein models.
J Mol Biol, 1997 May 9, 268, 678-85, 9171291, , pdf

293. Maiorov V, Abagyan R
A new method for modeling large-scale rearrangements of protein domains.
Proteins, 1997 Mar, 27, 410-24, 9094743,

294. Yu J, Abagyan R, Dong S, Gilbert A, Nussenzweig V, Tomlinson S
Mapping the active site of CD59.
J Exp Med, 1997 Feb 17, 185, 745-53, 9034152, PMC2196154

295. Thanki N, Zeelen JP, Mathieu M, Jaenicke R, Abagyan RA, Wierenga RK, Schliebs W
Protein engineering with monomeric triosephosphate isomerase (monoTIM): the modelling and structure verification of a seven-residue loop.
Protein Eng, 1997 Feb, 10, 159-67, 9089815,

297. Abagyan R, Batalov S, Cardozo T, Totrov M, Webber J, Zhou Y
Homology modeling with internal coordinate mechanics: deformation zone mapping and improvements of models via conformational search.
Proteins, 1997, Suppl 1, 29-37, 9485492,

1996

298. Goodman AR, Cardozo T, Abagyan R, Altmeyer A, Wisniewski HG, Vilcek J
Long pentraxins: an emerging group of proteins with diverse functions.
Cytokine Growth Factor Rev, 1996 Aug, 7, 191-202, 8899296,

299. Chalikian TV, Totrov M, Abagyan R, Breslauer KJ
The hydration of globular proteins as derived from volume and compressibility measurements: cross correlating thermodynamic and structural data.
J Mol Biol, 1996 Jul 26, 260, 588-603, 8759322,

300. Strynadka NC, Eisenstein M, Katchalski-Katzir E, Shoichet BK, Kuntz ID, Abagyan R, Totrov M, Janin J, Cherfils J, Zimmerman F, Olson A, Duncan B, Rao M, Jackson R, Sternberg M, James MN
Molecular docking programs successfully predict the binding of a beta-lactamase inhibitory protein to TEM-1 beta-lactamase.
Nat Struct Biol, 1996 Mar, 3, 233-9, 8605624,

1995

303. Borchert TV, Kishan KV, Zeelen JP, Schliebs W, Thanki N, Abagyan R, Jaenicke R, Wierenga RK
Three new crystal structures of point mutation variants of monoTIM: conformational flexibility of loop-1, loop-4 and loop-8.
Structure, 1995 Jul 15, 3, 669-79, 8591044,

304. Houbrechts A, Moreau B, Abagyan R, Mainfroid V, Préaux G, Lamproye A, Poncin A, Goormaghtigh E, Ruysschaert JM, Martial JA
Second-generation octarellins: two new de novo (beta/alpha)8 polypeptides designed for investigating the influence of beta-residue packing on the alpha/beta-barrel structure stability.
Protein Eng, 1995 Mar, 8, 249-59, 7479687,

1994

305. Argos P, Abagyan R
The protein folding problem: finding a few minimums in a near infinite space.
Comput Chem, 1994 Sep, 18, 225-31, 7952893,

306. Abagyan R, Frishman D, Argos P
Recognition of distantly related proteins through energy calculations.
Proteins, 1994 Jun, 19, 132-40, 8090707,

1993

311. Kuznetsov DA, Abagyan RA
A technique for identifying atoms from a screen image.
J Mol Graph, 1993 Dec, 11, 245-7, 8136327,

312. Borchert TV, Abagyan R, Kishan KV, Zeelen JP, Wierenga RK
The crystal structure of an engineered monomeric triosephosphate isomerase, monoTIM: the correct modelling of an eight-residue loop.
Structure, 1993 Nov 15, 1, 205-13, 16100954,

313. Dorofeyev VE, Mazur AK
Investigation of conformational equilibrium of polypeptides by internal coordinate stochastic dynamics. Met5-enkephalin.
J Biomol Struct Dyn, 1993 Aug, 11, 143-67, 8216941,

315. Eisenmenger F, Argos P, Abagyan R
A method to configure protein side-chains from the main-chain trace in homology modelling.
J Mol Biol, 1993 Jun 5, 231, 849-60, 8515455,

316. Gibson TJ, Thompson JD, Abagyan RA
Proposed structure for the DNA-binding domain of the helix-loop-helix family of eukaryotic gene regulatory proteins.
Protein Eng, 1993 Jan, 6, 41-50, 8433970,

1992

1990

318. Abagyan RA, Mironov VN, Chernov BK, Chuprina VP, Ulyanov AV
Electrophoretic behavior of d(GGAAAAAAGG)n, d(CCAAAAAACC)n, and (CCAAAAAAGG)n and implications for a DNA bending model.
Nucleic Acids Res, 1990 Feb 25, 18, 989-92, 2315048, PMC330354

319. Gromova II, Buchman VL, Abagyan RA, Ulyanov AV, Bronstein IB
Sequence dependent modulating effect of camptothecin on the DNA-cleaving activity of the calf thymus type I topoisomerase.
Nucleic Acids Res, 1990 Feb 11, 18, 637-45, 2155407, PMC333473

320. Eisenhaber F, Tumanyan VG, Abagyan RA
Structure of the hydration shells of oligo(dA-dT).oligo(dA-dT) and oligo(dA).oligo(dT) tracts in B-type conformation on the basis of Monte Carlo calculations.
Biopolymers, 1990, 30, 563-81, 2265229,

1989

321. Abagyan RA, Maiorov VN
An automatic search for similar spatial arrangements of alpha-helices and beta-strands in globular proteins.
J Biomol Struct Dyn, 1989 Jun, 6, 1045-60, 2818856,

1988

324. Chuprina VP, Abagyan RA
Structural basis of stable bending in DNA containing An tracts. Different types of bending.
J Biomol Struct Dyn, 1988 Aug, 6, 121-38, 3271514,

325. Abagyan RA, Maiorov VN
A simple qualitative representation of polypeptide chain folds: comparison of protein tertiary structures.
J Biomol Struct Dyn, 1988 Jun, 5, 1267-79, 3271511,

326. Chuprina VP, Abagyan RA
Anomalous properties of adenine.thymine tracts.
Nature, 1988 Mar 10, 332, 117, 3347251,

1985

327. Ivanitskiĭ GR, Esipova NG, Abagyan RA, Shnol' SE
[Block improvement of the genetic text as a factor of acceleration of biological evolution].
Biofizika, 1985 May-Jun, 30, 418-21, 4027270,

1984

328. Abagyan RA, Tumanian VG, Esipova NG
[Two types of tripeptide conformation in collagen. Calculation of the structure of (Gly-Pro-Ser)n and (Gly-Val-Hyp)n polytripeptides].
Bioorg Khim, 1984 Apr, 10, 476-82, 6548632,

1983

329. Abagyan RA
[Arrangement of molecular packing of collagen in fibrils].
Biofizika, 1983 May-Jun, 28, 498-500, 6871272,

330. Abagyan RA
[Diffraction from the alternating helix].
Biofizika, 1983 May-Jun, 28, 388-92, 6871260,

1981

331. Rogulenkova VN, Abagyan RA, Tumanian VG, Esipova NG
[Diffraction effects on x-rays of the oligotripeptide (Gly-Pro-Pro)10, isomorphic to collagen].
Biofizika, 1981 Jul-Aug, 26, 734-6, 7284464,