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1.
Origin of the kinetic HDAC2-selectivity of an HDAC inhibitor.
J Comput Chem
; 44(18): 1604-1609, 2023 07 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-37074817
2.
The use of many-body expansions and geometry optimizations in fragment-based methods.
Acc Chem Res
; 47(9): 2846-56, 2014 Sep 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-25144610
3.
Pocket-to-Lead: Structure-Based De Novo Design of Novel Non-peptidic HIV-1 Protease Inhibitors Using the Ligand Binding Pocket as a Template.
J Med Chem
; 65(8): 6157-6170, 2022 04 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-35416651
4.
Highly Potent and Oral Macrocyclic Peptides as a HIV-1 Protease Inhibitor: mRNA Display-Derived Hit-to-Lead Optimization.
ACS Med Chem Lett
; 13(10): 1634-1641, 2022 Oct 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-36262395
5.
Discovery of Extremely Selective Fused Pyridine-Derived ß-Site Amyloid Precursor Protein-Cleaving Enzyme (BACE1) Inhibitors with High In Vivo Efficacy through 10s Loop Interactions.
J Med Chem
; 64(19): 14165-14174, 2021 10 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-34553947
6.
Structure-Based Approaches to Improving Selectivity through Utilizing Explicit Water Molecules: Discovery of Selective ß-Secretase (BACE1) Inhibitors over BACE2.
J Med Chem
; 64(6): 3075-3085, 2021 03 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-33719429
7.
Discovery of Atabecestat (JNJ-54861911): A Thiazine-Based ß-Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor Advanced to the Phase 2b/3 EARLY Clinical Trial.
J Med Chem
; 64(4): 1873-1888, 2021 02 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-33588527
8.
Structure-Based Design of Selective ß-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.
J Med Chem
; 62(10): 5080-5095, 2019 05 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-31021626
9.
Discovery of an Extremely Potent Thiazine-Based ß-Secretase Inhibitor with Reduced Cardiovascular and Liver Toxicity at a Low Projected Human Dose.
J Med Chem
; 62(20): 9331-9337, 2019 10 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-31549838
10.
Discovery of Potent and Centrally Active 6-Substituted 5-Fluoro-1,3-dihydro-oxazine ß-Secretase (BACE1) Inhibitors via Active Conformation Stabilization.
J Med Chem
; 61(13): 5525-5546, 2018 07 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-29775538
11.
An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital Method.
J Phys Chem Lett
; 3(18): 2604-2610, 2012 Sep 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-23050059
12.
Structure-activity relationships of carboline and carbazole derivatives as a novel class of ATP-competitive kinesin spindle protein inhibitors.
J Med Chem
; 54(13): 4839-46, 2011 Jul 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-21599002
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