Gregory Warren
Gregory Warren
Director of Computational Chemistry, DeepCure Inc
Verifierad e-postadress på deepcure.ai
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Crystallography & NMR system: A new software suite for macromolecular structure determination
AT Brünger, PD Adams, GM Clore, WL DeLano, P Gros, ...
Acta Crystallographica Section D: Biological Crystallography 54 (5), 905-921, 1998
197141998
A critical assessment of docking programs and scoring functions
GL Warren, CW Andrews, AM Capelli, B Clarke, J LaLonde, MH Lambert, ...
Journal of medicinal chemistry 49 (20), 5912-5931, 2006
15782006
Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database
PCD Hawkins, AG Skillman, GL Warren, BA Ellingson, MT Stahl
Journal of chemical information and modeling 50 (4), 572-584, 2010
9792010
Crystallography and NMR system: a new software suite for macromolecular structure determination
AT BruČnger, PD Adams, GM Clore, WL DeLano, P Gros, ...
Acta Crystallogr. D 54, 905ą921, 1998
5011998
Molecular shape and medicinal chemistry: a perspective
A Nicholls, GB McGaughey, RP Sheridan, AC Good, G Warren, M Mathieu, ...
Journal of medicinal chemistry 53 (10), 3862-3886, 2010
2702010
How to do an evaluation: pitfalls and traps
PCD Hawkins, GL Warren, AG Skillman, A Nicholls
Journal of computer-aided molecular design 22 (3-4), 179-190, 2008
1542008
Identification of 4-(2-(4-Amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-{[(3S)-3-piperidinylmethyl]oxy}-1H-imidazo[4,5-c]pyridin-4-yl)-2-methyl-3-butyn-2-ol (GSK690693), a …
DA Heerding, N Rhodes, JD Leber, TJ Clark, RM Keenan, LV Lafrance, ...
Journal of medicinal chemistry 51 (18), 5663-5679, 2008
1322008
Essential considerations for using protein–ligand structures in drug discovery
GL Warren, TD Do, BP Kelley, A Nicholls, SD Warren
Drug Discovery Today 17 (23-24), 1270-1281, 2012
1232012
POSIT: flexible shape-guided docking for pose prediction
BP Kelley, SP Brown, GL Warren, SW Muchmore
Journal of chemical information and modeling 55 (8), 1771-1780, 2015
572015
Composition analysis of α-helices in thermophilic organisms
GL Warren, GA Petsko
Protein Engineering, Design and Selection 8 (9), 905-913, 1995
501995
Outcome of the first wwPDB/CCDC/D3R ligand validation workshop
PD Adams, K Aertgeerts, C Bauer, JA Bell, HM Berman, TN Bhat, ...
Structure 24 (4), 502-508, 2016
422016
Aminoalkoxybenzyl pyrrolidines as novel human urotensin-II receptor antagonists
J Jin, D Dhanak, SD Knight, K Widdowson, N Aiyar, D Naselsky, ...
Bioorganic & medicinal chemistry letters 15 (13), 3229-3232, 2005
322005
Computational and structural approaches to drug discovery: ligand-protein interactions
A Anderson, J Blaney, T Blundell, D Clark, AM Davis, S Ealick, SH Kim, ...
Royal Society of Chemistry, 2007
182007
The application of statistical methods to cognate docking: a path forward?
PCD Hawkins, BP Kelley, GL Warren
Journal of chemical information and modeling 54 (5), 1339-1355, 2014
172014
Improved ligand geometries in crystallographic refinement using AFITT in PHENIX
PA Janowski, NW Moriarty, BP Kelley, DA Case, DM York, PD Adams, ...
Acta Crystallographica Section D: Structural Biology 72 (9), 1062-1072, 2016
152016
Biomolecular solvation structure revealed by molecular dynamics simulations
ME Wall, G Calabró, CI Bayly, DL Mobley, GL Warren
Journal of the American Chemical Society 141 (11), 4711-4720, 2019
102019
NMR structure calculation methods for large proteins Application of torsion angle dynamics and distance geometry/simulated annealing to the 269-residue protein serine protease PB92
Y Karimi-Nejad, GL Warren, D Schipper, AT BRÜNGER, R Boelens
Molecular Physics 95 (6), 1099-1112, 1998
101998
Urotensin-II receptor antagonists
D Dhanak, SD Knight, GL Warren
US Patent 6,818,655, 2004
82004
Critical assessment of docking programs and scoring functions.
GL Warren, W Andrews, AM Capelli, BP Clarke, JM LaLonde, ...
Abstracts of Papers of the American Chemical Society 228, U513-U514, 2004
62004
Scoring drug-receptor interactions
GL Warren, SD Warren
Drug Design Strategies, 440-457, 2011
52011
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Artiklar 1–20