Detalhe da pesquisa
1.
Deep Learning Model for Efficient Protein-Ligand Docking with Implicit Side-Chain Flexibility.
J Chem Inf Model
; 63(6): 1695-1707, 2023 03 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-36916514
2.
Accurate Sampling of Macromolecular Conformations Using Adaptive Deep Learning and Coarse-Grained Representation.
J Chem Inf Model
; 62(7): 1602-1617, 2022 04 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-35352898
3.
Indolin-2-one derivatives as selective Aurora B kinase inhibitors targeting breast cancer.
Bioorg Chem
; 117: 105451, 2021 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-34736137
4.
Modeling of Halogen-Protein Interactions in Co-Solvent Molecular Dynamics Simulations.
J Chem Inf Model
; 59(1): 38-42, 2019 01 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-30525593
5.
Efficient and Accurate Hydration Site Profiling for Enclosed Binding Sites.
J Chem Inf Model
; 58(11): 2183-2188, 2018 11 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-30289252
6.
Efficient virtual high-content screening using a distance-aware transformer model.
J Cheminform
; 15(1): 18, 2023 Feb 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-36755346
7.
Integrated structure-based activity prediction model of benzothiadiazines on various genotypes of HCV NS5b polymerase (1a, 1b and 4) and its application in the discovery of new derivatives.
Bioorg Med Chem
; 20(7): 2455-78, 2012 Apr 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-22386565
8.
Synthesis, binding studies and molecular modeling of novel cannabinoid receptor ligands.
Bioorg Med Chem
; 18(24): 8463-77, 2010 Dec 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-21074998
9.
Instantaneous generation of protein hydration properties from static structures.
Commun Chem
; 3(1): 188, 2020 Dec 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-36703451
10.
Elucidating the multiple roles of hydration for accurate protein-ligand binding prediction via deep learning.
Commun Chem
; 3(1): 19, 2020 Feb 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-36703428
11.
Improving Atom-Type Diversity and Sampling in Cosolvent Simulations Using λ-Dynamics.
J Chem Theory Comput
; 15(5): 3272-3287, 2019 May 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-30933496
12.
Discovery of Inhibitors for Proliferating Cell Nuclear Antigen Using a Computational-Based Linked-Multiple-Fragment Screen.
ACS Omega
; 4(12): 15181-15196, 2019 Sep 17.
Artigo
em Inglês
| MEDLINE | ID: mdl-31552364
13.
Rubiscolins are naturally occurring G protein-biased delta opioid receptor peptides.
Eur Neuropsychopharmacol
; 29(3): 450-456, 2019 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-30591345
14.
Applying ligands profiling using multiple extended electron distribution based field templates and feature trees similarity searching in the discovery of new generation of urea-based antineoplastic kinase inhibitors.
PLoS One
; 7(11): e49284, 2012.
Artigo
em Inglês
| MEDLINE | ID: mdl-23185312
15.
A highly selective structure-based virtual screening model of Palm I allosteric inhibitors of HCV Ns5b polymerase enzyme and its application in the discovery and optimization of new analogues.
Eur J Med Chem
; 57: 468-82, 2012 Nov.
Artigo
em Inglês
| MEDLINE | ID: mdl-22824204