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.
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
4.
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
5.
GLORYx: Prediction of the Metabolites Resulting from Phase 1 and Phase 2 Biotransformations of Xenobiotics.
Chem Res Toxicol
; 34(2): 286-299, 2021 02 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-32786543
6.
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
7.
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
8.
Impact of the Journal of Chemical Information and Modeling Special Issue on Women in Computational Chemistry.
J Chem Inf Model
; 60(7): 3328-3330, 2020 07 27.
Artículo
en Inglés
| MEDLINE | ID: mdl-32623887
9.
Unveiling the molecular mechanisms underpinning biorecognition of early-glycated human serum albumin and receptor for advanced glycation end products.
Anal Bioanal Chem
; 412(18): 4245-4259, 2020 Jul.
Artículo
en Inglés
| MEDLINE | ID: mdl-32367292
10.
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
11.
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
12.
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
13.
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
14.
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
15.
Quenching activity of carnosine derivatives towards reactive carbonyl species: Focus on α-(methylglyoxal) and ß-(malondialdehyde) dicarbonyls.
Biochem Biophys Res Commun
; 492(3): 487-492, 2017 10 21.
Artículo
en Inglés
| MEDLINE | ID: mdl-28834691
16.
Binding Space Concept: A New Approach To Enhance the Reliability of Docking Scores and Its Application to Predicting Butyrylcholinesterase Hydrolytic Activity.
J Chem Inf Model
; 57(7): 1691-1702, 2017 07 24.
Artículo
en Inglés
| MEDLINE | ID: mdl-28633528
17.
The (Re)-Evolution of Quantitative Structure-Activity Relationship (QSAR) Studies Propelled by the Surge of Machine Learning Methods.
J Chem Inf Model
; 62(22): 5317-5320, 2022 11 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-36437763
18.
Improvement of Topical Palmitoylethanolamide Anti-Inflammatory Activity by Pegylated Prodrugs.
Mol Pharm
; 12(9): 3369-79, 2015 Sep 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-26289562
19.
What Makes a Paper Be Highly Cited? 60 Years of the Journal of Chemical Information and Modeling.
J Chem Inf Model
; 60(12): 5866-5867, 2020 12 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-33378851
20.
Mode of interaction of 1,4-dioxane agonists at the M2 and M3 muscarinic receptor orthosteric sites.
Bioorg Med Chem Lett
; 24(15): 3255-9, 2014 Aug 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-24980056