Detalhe da pesquisa
1.
Structure-Property Relationships and Machine Learning Models for Addressing CYP3A4-Mediated Victim Drug-Drug Interaction Risk in Drug Discovery.
Mol Pharm
; 17(9): 3600-3608, 2020 09 08.
Artigo
Inglês
| MEDLINE | ID: mdl-32794756
2.
Exploring Tunable Hyperparameters for Deep Neural Networks with Industrial ADME Data Sets.
J Chem Inf Model
; 59(3): 1005-1016, 2019 03 25.
Artigo
Inglês
| MEDLINE | ID: mdl-30586300
3.
In Silico and in Vitro Assessment of OATP1B1 Inhibition in Drug Discovery.
Mol Pharm
; 15(8): 3060-3068, 2018 08 06.
Artigo
Inglês
| MEDLINE | ID: mdl-29927611
4.
Synthesis and biological evaluation of aryl-oxadiazoles as inhibitors of Mycobacterium tuberculosis.
Bioorg Med Chem Lett
; 28(10): 1758-1764, 2018 06 01.
Artigo
Inglês
| MEDLINE | ID: mdl-29680666
5.
QSAR Model of Unbound Brain-to-Plasma Partition Coefficient, Kp,uu,brain: Incorporating P-glycoprotein Efflux as a Variable.
J Chem Inf Model
; 56(11): 2225-2233, 2016 11 28.
Artigo
Inglês
| MEDLINE | ID: mdl-27684523
6.
Integration of in silico and in vitro tools for scaffold optimization during drug discovery: predicting P-glycoprotein efflux.
Mol Pharm
; 10(4): 1249-61, 2013 Apr 01.
Artigo
Inglês
| MEDLINE | ID: mdl-23363443
7.
Metabolic-intermediate complex formation with cytochrome P450: theoretical studies in elucidating the reaction pathway for the generation of reactive nitroso intermediate.
J Comput Chem
; 33(21): 1740-7, 2012 Aug 05.
Artigo
Inglês
| MEDLINE | ID: mdl-22610824
8.
How hydrogen bonds impact P-glycoprotein transport and permeability.
Bioorg Med Chem Lett
; 22(21): 6540-8, 2012 Nov 01.
Artigo
Inglês
| MEDLINE | ID: mdl-23006604
9.
High-throughput hydrogen bond strength calculation and its applications in optimizing drug ADME properties.
Future Med Chem
; 11(6): 511-524, 2019 03.
Artigo
Inglês
| MEDLINE | ID: mdl-30892942
10.
Plasticity of the Mycobacterium tuberculosis respiratory chain and its impact on tuberculosis drug development.
Nat Commun
; 10(1): 4970, 2019 10 31.
Artigo
Inglês
| MEDLINE | ID: mdl-31672993
11.
Mollamides B and C, Cyclic hexapeptides from the indonesian tunicate Didemnum molle.
J Nat Prod
; 71(6): 941-5, 2008 Jun.
Artigo
Inglês
| MEDLINE | ID: mdl-18543965
12.
In Silico Absorption, Distribution, Metabolism, Excretion, and Pharmacokinetics (ADME-PK): Utility and Best Practices. An Industry Perspective from the International Consortium for Innovation through Quality in Pharmaceutical Development.
J Med Chem
; 60(22): 9097-9113, 2017 11 22.
Artigo
Inglês
| MEDLINE | ID: mdl-28609624
13.
Ligand-supported homology modeling of the human angiotensin II type 1 (AT(1)) receptor: insights into the molecular determinants of telmisartan binding.
Proteins
; 65(4): 824-42, 2006 Dec 01.
Artigo
Inglês
| MEDLINE | ID: mdl-17034041
14.
Homology modeling of G-protein-coupled receptors and implications in drug design.
Curr Med Chem
; 13(14): 1667-91, 2006.
Artigo
Inglês
| MEDLINE | ID: mdl-16787212
15.
Identification of novel parasitic cysteine protease inhibitors by use of virtual screening. 2. The available chemical directory.
J Med Chem
; 49(5): 1576-84, 2006 Mar 09.
Artigo
Inglês
| MEDLINE | ID: mdl-16509575
16.
Design and synthesis of the first generation of dithiolane thiazolidinedione- and phenylacetic acid-based PPARgamma agonists.
J Med Chem
; 49(14): 4072-84, 2006 Jul 13.
Artigo
Inglês
| MEDLINE | ID: mdl-16821769
17.
Stereochemistry Balances Cell Permeability and Solubility in the Naturally Derived Phepropeptin Cyclic Peptides.
ACS Med Chem Lett
; 7(8): 757-61, 2016 Aug 11.
Artigo
Inglês
| MEDLINE | ID: mdl-27563399
18.
Discovery and Characterization of 2-Acylaminoimidazole Microsomal Prostaglandin E Synthase-1 Inhibitors.
J Med Chem
; 59(1): 194-205, 2016 Jan 14.
Artigo
Inglês
| MEDLINE | ID: mdl-26653180
19.
Discovery of the First α-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic Acid (AMPA) Receptor Antagonist Dependent upon Transmembrane AMPA Receptor Regulatory Protein (TARP) γ-8.
J Med Chem
; 59(10): 4753-68, 2016 05 26.
Artigo
Inglês
| MEDLINE | ID: mdl-27067148
20.
Identification of Phenoxyalkylbenzimidazoles with Antitubercular Activity.
J Med Chem
; 58(18): 7273-85, 2015 Sep 24.
Artigo
Inglês
| MEDLINE | ID: mdl-26295286