Detalhe da pesquisa
1.
Regression-Based Active Learning for Accessible Acceleration of Ultra-Large Library Docking.
J Chem Inf Model
; 64(7): 2612-2623, 2024 Apr 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-38157481
2.
VoroCNN: deep convolutional neural network built on 3D Voronoi tessellation of protein structures.
Bioinformatics
; 37(16): 2332-2339, 2021 Aug 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-33620450
3.
KORP-PL: a coarse-grained knowledge-based scoring function for protein-ligand interactions.
Bioinformatics
; 37(7): 943-950, 2021 05 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-32840574
4.
Docking rigid macrocycles using Convex-PL, AutoDock Vina, and RDKit in the D3R Grand Challenge 4.
J Comput Aided Mol Des
; 34(2): 191-200, 2020 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-31784861
5.
Hydroxylation of Antitubercular Drug Candidate, SQ109, by Mycobacterial Cytochrome P450.
Int J Mol Sci
; 21(20)2020 Oct 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-33081390
6.
Blind prediction of homo- and hetero-protein complexes: The CASP13-CAPRI experiment.
Proteins
; 87(12): 1200-1221, 2019 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-31612567
7.
Docking of small molecules to farnesoid X receptors using AutoDock Vina with the Convex-PL potential: lessons learned from D3R Grand Challenge 2.
J Comput Aided Mol Des
; 32(1): 151-162, 2018 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-28913782
8.
Convex-PL: a novel knowledge-based potential for protein-ligand interactions deduced from structural databases using convex optimization.
J Comput Aided Mol Des
; 31(10): 943-958, 2017 Oct.
Artigo
em Inglês
| MEDLINE | ID: mdl-28921375
9.
Knodle: A Support Vector Machines-Based Automatic Perception of Organic Molecules from 3D Coordinates.
J Chem Inf Model
; 56(8): 1410-9, 2016 08 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-27405533
10.
Predicting binding poses and affinities for protein - ligand complexes in the 2015 D3R Grand Challenge using a physical model with a statistical parameter estimation.
J Comput Aided Mol Des
; 30(9): 791-804, 2016 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-27718029