Detalhe da pesquisa
1.
Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity.
Bioorg Med Chem
; 103: 117577, 2024 Apr 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-38518735
2.
From computer-aided drug discovery to computer-driven drug discovery.
Drug Discov Today Technol
; 39: 111-117, 2021 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-34906321
3.
Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field.
J Am Chem Soc
; 137(7): 2695-703, 2015 Feb 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-25625324
4.
Locating a plausible binding site for an open-channel blocker, GlyH-101, in the pore of the cystic fibrosis transmembrane conductance regulator.
Mol Pharmacol
; 82(6): 1042-55, 2012 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-22923500
5.
Discovery of a Novel Class of d-Amino Acid Oxidase Inhibitors Using the Schrödinger Computational Platform.
J Med Chem
; 65(9): 6775-6802, 2022 05 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-35482677
6.
Facilitators and Barriers Surrounding the Role of Administration in Employee Job Satisfaction in Long-Term Care Facilities: A Systematic Review.
Healthcare (Basel)
; 8(4)2020 Sep 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-32987752
7.
Accelerating drug discovery through tight integration of expert molecular design and predictive scoring.
Curr Opin Struct Biol
; 43: 38-44, 2017 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-27816785
8.
Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes.
J Med Chem
; 49(21): 6177-96, 2006 Oct 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-17034125
9.
Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening.
J Med Chem
; 47(7): 1750-9, 2004 Mar 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-15027866
10.
Design and synthesis of dipeptide nitriles as reversible and potent Cathepsin S inhibitors.
J Med Chem
; 45(25): 5471-82, 2002 Dec 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-12459015
11.
Structure-based identification and neutralization mechanism of tyrosine sulfate mimetics that inhibit HIV-1 entry.
ACS Chem Biol
; 6(10): 1069-77, 2011 Oct 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-21793507
12.
Epik: a software program for pK( a ) prediction and protonation state generation for drug-like molecules.
J Comput Aided Mol Des
; 21(12): 681-91, 2007 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-17899391