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Title
Authors
Journal
Year
PubMed
Notes
Discovery of a Natural Product-Like iNOS Inhibitor by Molecular Docking with Potential Neuroprotective Effects In Vivo
Zhong HJ, Liu LJ, Chong CM, Lu L, Wang M, Chan DS, Chan PW, Lee SM, Ma DL, Leung CH.
PLoS One. 2014
2014
24690920
Structure-based discovery of a small non-peptidic Neuropilins antagonist exerting in vitro and in vivo anti-tumor activity on breast cancer model.
Borriello L, Montes M, Lepelletier Y, Leforban B, Liu WQ, Demange L, Delhomme B, Pavoni S, Jarray R, Boucher JL, Dufour S, Hermine O, Garbay C, Hadj-Slimane R, Raynaud F.
Cancer Lett. 2014
2014
24752068
Discovery of novel ligands for mouse olfactory receptor MOR42-3 using an in silico screening approach and in vitro validation.
Bavan S, Sherman B, Luetje CW, Abaffy T.
PLoS One. 2014
2014
24637889
Identification and Characterization of Small Molecules That Inhibit Nonsense-Mediated RNA Decay and Suppress Nonsense p53 Mutations.
Martin L, Grigoryan A, Wang D, Wang J, Breda L, Rivella S, Cardozo T, Gardner LB.
Cancer Res. 2014
2014
24662918
Identification of novel serotonin transporter compounds by virtual screening.
Gabrielsen M, Kurczab R, Siwek A, Wolak M, Ravna AW, Kristiansen K, Kufareva I, Abagyan R, Nowak G, Chilmonczyk Z, Sylte I, Bojarski AJ.
J Chem Inf Model. 2014
2014
24521202
High-throughput virtual screening identifies novel N'-(1-phenylethylidene)-benzohydrazides as potent, specific, and reversible LSD1 inhibitors.
Sorna V, Theisen ER, Stephens B, Warner SL, Bearss DJ, Vankayalapati H, Sharma S.
J Med Chem. 2013
2013
24237195
Structure-based ligand discovery targeting orthosteric and allosteric pockets of dopamine receptors.
Lane JR, Chubukov P, Liu W, Canals M, Cherezov V, Abagyan R, Stevens RC, Katritch V.
Mol Pharmacol. 2013
2013
24021214
Identification of a new class of FtsZ inhibitors by structure-based design and in vitro screening.
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.
J Chem Inf Model. 2013
2013
23848971
Specific small molecule inhibitors of Skp2-mediated p27 degradation.
Wu L, Grigoryan AV, Li Y, Hao B, Pagano M, Cardozo TJ.
Chem Biol. 2012
2012
23261596
Small molecule inhibitors of Bacillus anthracis protective antigen proteolytic activation and oligomerization.
Wein AN, Williams BN, Liu S, Ermolinsky B, Provenzano D, Abagyan R, Orry A, Leppla SH, Peredelchuk M.
J Med Chem. 2012
2012
22954387
A metal-based inhibitor of tumor necrosis factor-?.
Leung CH, Zhong HJ, Yang H, Cheng Z, Chan DS, Ma VP, Abagyan R, Wong CY, Ma DL.
Angew Chem Int Ed Engl. 2012
2012
22807261
Discovery of selective bioactive small molecules by targeting an RNA dynamic ensemble.
Stelzer AC, Frank AT, Kratz JD, Swanson MD, Gonzalez-Hernandez MJ, Lee J, Andricioaei I, Markovitz DM, Al-Hashimi HM.
Nat Chem Biol. 2011
2011
21706033
In search of allosteric modulators of a7-nAChR by solvent density guided virtual screening.
Dey R, Chen L.
J Biomol Struct Dyn. 2011
2011
21294583
A natural product-like inhibitor of NEDD8-activating enzyme.
Leung CH, Chan DS, Yang H, Abagyan R, Lee SM, Zhu GY, Fong WF, Ma DL.
Chem Commun (Camb). 2011
2011
21240405
The pthaladyns: GTP competitive inhibitors of dynamin I and II GTPase derived from virtual screening.
Odell LR, Howan D, Gordon CP, Robertson MJ, Chau N, Mariana A, Whiting AE, Abagyan R, Daniel JA, Gorgani NN, Robinson PJ, McCluskey A.
J Med Chem. 2010
2010
20575553
Virtual ligand screening of the p300/CBP histone acetyltransferase: identification of a selective small molecule inhibitor.
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.
Chem Biol. 2010
2010
20534345
Screened 500K compounds and selected 194 for experimental testing resulting in 3 inhibitors which had specificity.
Structure-based discovery of natural-product-like TNF-? inhibitors.
Chan DS, Lee HM, Yang F, Che CM, Wong CC, Abagyan R, Leung CH, Ma DL.
Angew Chem Int Ed Engl. 2010
2010
20235259
Structure-based discovery of novel chemotypes for adenosine A(2A) receptor antagonists.
Katritch V, Jaakola VP, Lane JR, Lin J, Ijzerman AP, Yeager M, Kufareva I, Stevens RC, Abagyan R.
J Med Chem. 2010
2010
20095623
Structural determinants of PERK inhibitor potency and selectivity.
Wang H, Blais J, Ron D, Cardozo T.
Chem Biol Drug Des. 2010
2010
21070610
Specific inhibitors identified by ICM-VLS.
Identification of new classes of ricin toxin inhibitors by virtual screening.
Bai Y, Watt B, Wahome PG, Mantis NJ, Robertus JD.
Toxicon. 2010
2010
20493201
Chromene-3-carboxamide derivatives discovered from virtual screening as potent inhibitors of the tumour maker, AKR1B10.
Endo S, Matsunaga T, Kuwata K, Zhao HT, El-Kabbani O, Kitade Y, Hara A.
Bioorg Med Chem. 2010
2010
20304656
Discovery of several chomene-3carboxamide derivatives as potent competitive inhibitors.
Modeling of the aryl hydrocarbon receptor (AhR) ligand binding domain and its utility in virtual ligand screening to predict new AhR ligands.
Bisson WH, Koch DC, O'Donnell EF, Khalil SM, Kerkvliet NI, Tanguay RL, Abagyan R, Kolluri SK.
J Med Chem. 2009
2009
19719119
Discovery of new class of AhR inhibitors.
A novel small-molecule inhibitor of the avian influenza H5N1 virus determined through computational screening against the neuraminidase.
An J, Lee DC, Law AH, Yang CL, Poon LL, Lau AS, Jones SJ.
J Med Chem. 2009
2009
19419201
Used MolSoft?s ICMPocketFinder to identify a new pocket conformation. Used ICM-VLS to identify a ligand with different binding pose and interactions than oseltamivir and zanamivir.
In silico screening for PTPN22 inhibitors: active hits from an inactive phosphatase conformation.
Wu S, Bottini M, Rickert RC, Mustelin T, Tautz L.
ChemMedChem. 2009
2009
19177473
Sub and low micormolar inhibitors discovered using ICM-VLS.
Discovery of potent thermolysin inhibitors using structure based virtual screening and binding assays.
Khan MT, Fuskev?g OM, Sylte I.
J Med Chem. 2009
2009
19072688
NCI compound library screened and 12 inibitors discovered.
Discovery of novel chemotypes to a G-protein-coupled receptor through ligand-steered homology modeling and structure-based virtual screening.
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.
J Med Chem. 2008
2008
18198821
First demonstration that GPCR models can be used for antagonist discovery by virtual screening.
Discovery of small molecule inhibitors of ubiquitin-like poxvirus proteinase I7L using homology modeling and covalent docking approaches.
Katritch V, Byrd CM, Tseitin V, Dai D, Raush E, Totrov M, Abagyan R, Jordan R, Hruby DE.
J Comput Aided Mol Des. 2007
2007
17960327
230,000 available ketone and aldehyde compounds were screened. Out of 456 predicted ligands, 97 inhibitors of I7L proteinase activity were confirmed in biochemical assays.
De novo discovery of serotonin N-acetyltransferase inhibitors.
Szewczuk LM, Saldanha SA, Ganguly S, Bowers EM, Javoroncov M, Karanam B, Culhane JC, Holbert MA, Klein DC, Abagyan R, Cole PA.
J Med Chem. 2007
2007
17924613
1.2 million compounds were screened and 241 compounds tested resulting in the discovery of a new class of inhibitors.
Small molecules block the polymerization of Z alpha1-antitrypsin and increase the clearance of intracellular aggregates.
Mallya M, Phillips RL, Saldanha SA, Gooptu B, Brown SC, Termine DJ, Shirvani AM, Wu Y, Sifers RN, Abagyan R, Lomas DA.
J Med Chem. 2007
2007
17918823
ICM-VLS was performed on 1.2 million small molecules and 6 antagonists were identified which were further optimized using ICM tools.
Discovery of antiandrogen activity of nonsteroidal scaffolds of marketed drugs.
Bisson WH, Cheltsov AV, Bruey-Sedano N, Lin B, Chen J, Goldberger N, May LT, Christopoulos A, Dalton JT, Sexton PM, Zhang XK, Abagyan R.
Proc Natl Acad Sci U S A. 2007
2007
17606915
Screening to multiple receptor conformations of the androgen receptor led to the identification of an antagonist.
Sirtuin 2 inhibitors rescue alpha-synuclein-mediated toxicity in models of Parkinson's disease.
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.
Science. 2007
2007
17588900
Discovery of novel inhibitors targeting enoyl-acyl carrier protein reductase in Plasmodium falciparum by structure-based virtual screening.
Nicola G, Smith CA, Lucumi E, Kuo MR, Karagyozov L, Fidock DA, Sacchettini JC, Abagyan R.
Biochem Biophys Res Commun. 2007
2007
17509532
ChemBridge database was screened. 169 compounds were tested experimentally and 16 compounds had activity.
In silico prediction of SARS protease inhibitors by virtual high throughput screening.
Plewczynski D, Hoffmann M, von Grotthuss M, Ginalski K, Rychewski L.
Chem Biol Drug Des. 2007
2007
17461975
Discovery of bioactive small-molecule inhibitor of poly adp-ribose polymerase: implications for energy-deficient cells.
Altmann SM, Muryshev A, Fossale E, Maxwell MM, Norflus FN, Fox J, Hersch SM, Young AB, MacDonald ME, Abagyan R, Kazantsev AG.
Chem Biol. 2006
2006
16873024
In silico identification of novel EGFR inhibitors with antiproliferative activity against cancer cells.
Cavasotto CN, Ortiz MA, Abagyan RA, Piedrafita FJ.
Bioorg Med Chem Lett. 2006
2006
16413185
300K compounds were screened > 7 micromolar hits identified.
Small molecule inhibitors of dynamin I GTPase activity: development of dimeric tyrphostins.
Hill T, Odell LR, Edwards JK, Graham ME, McGeachie AB, Rusak J, Quan A, Abagyan R, Scott JL, Robinson PJ, McCluskey A.
J Med Chem. 2005
2005
16302817
Nuclear hormone receptor targeted virtual screening.
Schapira M, Abagyan R, Totrov M.
J Med Chem. 2003
2003
12825943
Discovery of diverse thyroid hormone receptor antagonists by high-throughput docking.
Schapira M, Raaka BM, Das S, Fan L, Totrov M, Zhou Z, Wilson SR, Abagyan R, Samuels HH.
Proc Natl Acad Sci U S A. 2003
2003
12777627
250K compounds were screened, 75 were tested experimentally and 14 antagonists were discovered.
In silico discovery of novel retinoic acid receptor agonist structures.
Schapira M, Raaka BM, Samuels HH, Abagyan R.
BMC Struct Biol. 2001
2001
11405897
Identification of ligands for RNA targets via structure-based virtual screening: HIV-1 TAR.
Filikov AV, Mohan V, Vickers TA, Griffey RH, Cook PD, Abagyan RA, James TL.
J Comput Aided Mol Des. 2000
2000
10921774
High enrichment factor and 7 new inhibitors identified.
Rational discovery of novel nuclear hormone receptor antagonists.
Schapira M, Raaka BM, Samuels HH, Abagyan R.
Proc Natl Acad Sci U S A. 2000
2000
10655475