Detalhe da pesquisa
1.
Enhancing torsional sampling using fully adaptive simulated tempering.
J Chem Phys
; 160(15)2024 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-38639317
2.
Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors.
J Chem Inf Model
; 62(10): 2561-2570, 2022 05 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-35508076
3.
Exploring Ligand Stability in Protein Crystal Structures Using Binding Pose Metadynamics.
J Chem Inf Model
; 60(3): 1528-1539, 2020 03 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-31910338
4.
ProtoCaller: Robust Automation of Binding Free Energy Calculations.
J Chem Inf Model
; 60(4): 1917-1921, 2020 04 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-32092258
5.
OOMMPPAA: a tool to aid directed synthesis by the combined analysis of activity and structural data.
J Chem Inf Model
; 54(10): 2636-46, 2014 Oct 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-25244105
6.
Structure- and Property-Based Optimization of Efficient Pan-Bromodomain and Extra Terminal Inhibitors to Identify Oral and Intravenous Candidate I-BET787.
J Med Chem
; 2024 Jun 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-38866424
7.
Structure-Guided Design of a Domain-Selective Bromodomain and Extra Terminal N-Terminal Bromodomain Chemical Probe.
J Med Chem
; 66(23): 15728-15749, 2023 12 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37967462
8.
G-protein-coupled receptor dynamics: dimerization and activation models compared with experiment.
Biochem Soc Trans
; 40(2): 394-9, 2012 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-22435818
9.
Enhancing Ligand and Protein Sampling Using Sequential Monte Carlo.
J Chem Theory Comput
; 18(6): 3894-3910, 2022 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-35588256
10.
Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432.
J Med Chem
; 65(22): 15174-15207, 2022 11 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-36378954
11.
Modeling GPCR active state conformations: the ß(2)-adrenergic receptor.
Proteins
; 79(5): 1441-57, 2011 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-21337626
12.
Sensitivity of Binding Free Energy Calculations to Initial Protein Crystal Structure.
J Chem Theory Comput
; 17(3): 1806-1821, 2021 Mar 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-33534995
13.
Identification of a Series of N-Methylpyridine-2-carboxamides as Potent and Selective Inhibitors of the Second Bromodomain (BD2) of the Bromo and Extra Terminal Domain (BET) Proteins.
J Med Chem
; 64(15): 10742-10771, 2021 08 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-34232650
14.
Discovery of a Highly Selective BET BD2 Inhibitor from a DNA-Encoded Library Technology Screening Hit.
J Med Chem
; 64(15): 10806-10833, 2021 08 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-34251219
15.
Template-Hopping Approach Leads to Potent, Selective, and Highly Soluble Bromo and Extraterminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
J Med Chem
; 64(6): 3249-3281, 2021 03 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-33662213
16.
Fragment-based Scaffold Hopping: Identification of Potent, Selective, and Highly Soluble Bromo and Extra Terminal Domain (BET) Second Bromodomain (BD2) Inhibitors.
J Med Chem
; 64(15): 10772-10805, 2021 08 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-34255512
17.
Potent oxadiazole CGRP receptor antagonists for the potential treatment of migraine.
Bioorg Med Chem Lett
; 20(4): 1368-72, 2010 Feb 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-20097071
18.
Cocktailed fragment screening by X-ray crystallography of the antibacterial target undecaprenyl pyrophosphate synthase from Acinetobacter baumannii.
Acta Crystallogr F Struct Biol Commun
; 76(Pt 1): 40-46, 2020 Jan 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-31929185
19.
GSK973 Is an Inhibitor of the Second Bromodomains (BD2s) of the Bromodomain and Extra-Terminal (BET) Family.
ACS Med Chem Lett
; 11(8): 1581-1587, 2020 Aug 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-32832027
20.
The Optimization of a Novel, Weak Bromo and Extra Terminal Domain (BET) Bromodomain Fragment Ligand to a Potent and Selective Second Bromodomain (BD2) Inhibitor.
J Med Chem
; 63(17): 9093-9126, 2020 09 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-32702236