Detalles de la búsqueda
1.
Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation.
J Chem Inf Model
; 64(2): 348-358, 2024 Jan 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-38170877
2.
MetaSpot: A General Approach for Recognizing the Reactive Atoms Undergoing Metabolic Reactions Based on the MetaQSAR Database.
Int J Mol Sci
; 24(13)2023 Jul 04.
Artículo
en Inglés
| MEDLINE | ID: mdl-37446241
3.
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.
Artículo
en Inglés
| MEDLINE | ID: mdl-38203621
4.
Obesity and Type 2 Diabetes: Adiposopathy as a Triggering Factor and Therapeutic Options.
Molecules
; 28(7)2023 Mar 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-37049856
5.
A multiscale approach to predict the binding mode of metallo beta-lactamase inhibitors.
Proteins
; 90(2): 372-384, 2022 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-34455628
6.
The VEGA suite of programs: an versatile platform for cheminformatics and drug design projects.
Bioinformatics
; 37(8): 1174-1175, 2021 05 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-33289523
7.
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.
Artículo
en Inglés
| MEDLINE | ID: mdl-35886905
8.
MetaClass, a Comprehensive Classification System for Predicting the Occurrence of Metabolic Reactions Based on the MetaQSAR Database.
Molecules
; 26(19)2021 Sep 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-34641400
9.
MetaTREE, a Novel Database Focused on Metabolic Trees, Predicts an Important Detoxification Mechanism: The Glutathione Conjugation.
Molecules
; 26(7)2021 Apr 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-33917533
10.
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.
Artículo
en Inglés
| MEDLINE | ID: mdl-33557115
11.
Repositioning Dequalinium as Potent Muscarinic Allosteric Ligand by Combining Virtual Screening Campaigns and Experimental Binding Assays.
Int J Mol Sci
; 21(17)2020 Aug 19.
Artículo
en Inglés
| MEDLINE | ID: mdl-32825082
12.
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.
Artículo
en Inglés
| MEDLINE | ID: mdl-32218173
13.
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.
Artículo
en Inglés
| MEDLINE | ID: mdl-32708196
14.
Type 2 Diabetes Mellitus: A Review of Multi-Target Drugs.
Molecules
; 25(8)2020 Apr 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-32340373
15.
Towards the Inhibition of Protein-Protein Interactions (PPIs) in STAT3: Insights into a New Class of Benzothiadiazole Derivatives.
Molecules
; 25(15)2020 Jul 31.
Artículo
en Inglés
| MEDLINE | ID: mdl-32752073
16.
FAME 3: Predicting the Sites of Metabolism in Synthetic Compounds and Natural Products for Phase 1 and Phase 2 Metabolic Enzymes.
J Chem Inf Model
; 59(8): 3400-3412, 2019 08 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-31361490
17.
Rescoring and Linearly Combining: A Highly Effective Consensus Strategy for Virtual Screening Campaigns.
Int J Mol Sci
; 20(9)2019 Apr 26.
Artículo
en Inglés
| MEDLINE | ID: mdl-31027337
18.
WarpEngine, a Flexible Platform for Distributed Computing Implemented in the VEGA Program and Specially Targeted for Virtual Screening Studies.
J Chem Inf Model
; 58(6): 1154-1160, 2018 06 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-29746777
19.
Prediction of the Formation of Reactive Metabolites by A Novel Classifier Approach Based on Enrichment Factor Optimization (EFO) as Implemented in the VEGA Program.
Molecules
; 23(11)2018 Nov 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-30428514
20.
A computational model to predict the immune system activation by citrus-derived vaccine adjuvants.
Bioinformatics
; 32(17): 2672-80, 2016 09 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-27162187