Detalhe da pesquisa
1.
Target Prediction by Multiple Virtual Screenings: Analyzing the SARS-CoV-2 Phenotypic Screening by the Docking Simulations Submitted to the MEDIATE Initiative.
Int J Mol Sci
; 25(1)2023 Dec 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-38203621
2.
Extensive Sampling of Molecular Dynamics Simulations to Identify Reliable Protein Structures for Optimized Virtual Screening Studies: The Case of the hTRPM8 Channel.
Int J Mol Sci
; 23(14)2022 Jul 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-35886905
3.
Combining Different Docking Engines and Consensus Strategies to Design and Validate Optimized Virtual Screening Protocols for the SARS-CoV-2 3CL Protease.
Molecules
; 26(4)2021 Feb 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-33557115
4.
Combining Molecular Dynamics and Docking Simulations to Develop Targeted Protocols for Performing Optimized Virtual Screening Campaigns on The hTRPM8 Channel.
Int J Mol Sci
; 21(7)2020 Mar 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-32218173
5.
Computational Studies of SARS-CoV-2 3CLpro: Insights from MD Simulations.
Int J Mol Sci
; 21(15)2020 Jul 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-32731361
6.
Binding Mode Exploration of B1 Receptor Antagonists' by the Use of Molecular Dynamics and Docking Simulation-How Different Target Engagement Can Determine Different Biological Effects.
Int J Mol Sci
; 21(20)2020 Oct 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-33081372
7.
A Comprehensive Mapping of the Druggable Cavities within the SARS-CoV-2 Therapeutically Relevant Proteins by Combining Pocket and Docking Searches as Implemented in Pockets 2.0.
Int J Mol Sci
; 21(14)2020 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-32708196
8.
ADPredict: ADP-ribosylation site prediction based on physicochemical and structural descriptors.
Bioinformatics
; 34(15): 2566-2574, 2018 08 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-29554239
9.
"DompeKeys": a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databases.
J Cheminform
; 16(1): 21, 2024 Feb 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-38395961
10.
Drug repurposing screen to identify inhibitors of the RNA polymerase (nsp12) and helicase (nsp13) from SARS-CoV-2 replication and transcription complex.
Virus Res
; 343: 199356, 2024 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-38490582
11.
Diketo acid inhibitors of nsp13 of SARS-CoV-2 block viral replication.
Antiviral Res
; 217: 105697, 2023 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-37562607
12.
DHFR Inhibitors Display a Pleiotropic Anti-Viral Activity against SARS-CoV-2: Insights into the Mechanisms of Action.
Viruses
; 15(5)2023 05 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-37243214
13.
MEDIATE - Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions.
Expert Opin Drug Discov
; 18(8): 821-833, 2023.
Artigo
em Inglês
| MEDLINE | ID: mdl-37424369
14.
Computational Insights into the Sequence-Activity Relationships of the NGF(1-14) Peptide by Molecular Dynamics Simulations.
Cells
; 11(18)2022 09 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-36139382
15.
Natural Compounds Inhibit SARS-CoV-2 nsp13 Unwinding and ATPase Enzyme Activities.
ACS Pharmacol Transl Sci
; 5(4): 226-239, 2022 Apr 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-35434533
16.
Paclitaxel binds and activates C5aR1: A new potential therapeutic target for the prevention of chemotherapy-induced peripheral neuropathy and hypersensitivity reactions.
Cell Death Dis
; 13(5): 500, 2022 05 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-35614037
17.
Characterization of raloxifene as a potential pharmacological agent against SARS-CoV-2 and its variants.
Cell Death Dis
; 13(5): 498, 2022 05 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-35614039
18.
Cytopathic SARS-CoV-2 screening on VERO-E6 cells in a large-scale repurposing effort.
Sci Data
; 9(1): 405, 2022 07 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-35831315
19.
"Molecular Anatomy": a new multi-dimensional hierarchical scaffold analysis tool.
J Cheminform
; 13: 54, 2021.
Artigo
em Inglês
| MEDLINE | ID: mdl-34301327
20.
A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics.
ACS Pharmacol Transl Sci
; 4(3): 1079-1095, 2021 Jun 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-34136757