Detalhe da pesquisa
1.
New antimalarials identified by a cell-based phenotypic approach: Structure-activity relationships of 2,3,4,9-tetrahydro-1H-ß-carboline derivatives possessing a 2-((coumarin-5-yl)oxy)alkanoyl moiety.
Bioorg Med Chem
; 66: 116830, 2022 07 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-35594648
2.
FMODB: The World's First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method.
J Chem Inf Model
; 61(2): 777-794, 2021 02 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-33511845
3.
Identification of pyrrolo[2,3-d]pyrimidines as potent HCK and FLT3-ITD dual inhibitors.
Bioorg Med Chem Lett
; 27(22): 4994-4998, 2017 11 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-29037944
4.
Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach.
J Chem Inf Model
; 57(12): 2996-3010, 2017 12 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-29111719
5.
Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen.
Bioorg Med Chem
; 25(16): 4259-4264, 2017 08 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-28662963
6.
Prediction of ligand-induced structural polymorphism of receptor interaction sites using machine learning.
J Chem Inf Model
; 53(3): 704-16, 2013 Mar 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-23351076
7.
Quantum Chemical Interaction Analysis between SARS-CoV-2 Main Protease and Ensitrelvir Compared with Its Initial Screening Hit.
J Phys Chem Lett
; 14(15): 3609-3620, 2023 Apr 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-37023394
8.
Application of support vector machine to three-dimensional shape-based virtual screening using comprehensive three-dimensional molecular shape overlay with known inhibitors.
J Chem Inf Model
; 52(4): 1015-26, 2012 Apr 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-22424085
9.
Prediction of sites of metabolism in a substrate molecule, instanced by carbamazepine oxidation by CYP3A4.
Bioorg Med Chem
; 20(2): 775-83, 2012 Jan 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-22197672
10.
Identification of novel drug-resistant EGFR mutant inhibitors by in silico screening using comprehensive assessments of protein structures.
Bioorg Med Chem
; 20(12): 3756-67, 2012 Jun 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-22607878
11.
Flexibility of the P-loop of Pim-1 kinase: observation of a novel conformation induced by interaction with an inhibitor.
Acta Crystallogr Sect F Struct Biol Cryst Commun
; 68(Pt 8): 860-6, 2012 Aug 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-22869110
12.
Identifying antibiotics based on structural differences in the conserved allostery from mitochondrial heme-copper oxidases.
Nat Commun
; 13(1): 7591, 2022 12 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-36481732
13.
The ubiquinone synthesis pathway is a promising drug target for Chagas disease.
PLoS One
; 16(2): e0243855, 2021.
Artigo
em Inglês
| MEDLINE | ID: mdl-33539347
14.
Combined inhibition of XIAP and BCL2 drives maximal therapeutic efficacy in genetically diverse aggressive acute myeloid leukemia.
Nat Cancer
; 2(3): 340-356, 2021 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-35121960
15.
Mechanism of the decrease in catalytic activity of human cytochrome P450 2C9 polymorphic variants investigated by computational analysis.
J Comput Chem
; 31(15): 2746-58, 2010 Nov 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-20839301
16.
Design and Discovery of an Orally Efficacious Spiroindolinone-Based Tankyrase Inhibitor for the Treatment of Colon Cancer.
J Med Chem
; 63(8): 4183-4204, 2020 04 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-32202790
17.
Support Vector Machine model for hERG inhibitory activities based on the integrated hERG database using descriptor selection by NSGA-II.
Sci Rep
; 9(1): 12220, 2019 08 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-31434908
18.
Discovery of Novel Spiroindoline Derivatives as Selective Tankyrase Inhibitors.
J Med Chem
; 62(7): 3407-3427, 2019 04 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-30883102
19.
Predicting human liver microsomal stability with machine learning techniques.
J Mol Graph Model
; 26(6): 907-15, 2008 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-17683964
20.
An epoxidation mechanism of carbamazepine by CYP3A4.
Bioorg Med Chem
; 16(9): 5134-48, 2008 May 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-18372180