QUÍMICA FÍSICA
Departament
Universidad Central de Las Villas
Santa Clara, CubaPublicaciones en colaboración con investigadores/as de Universidad Central de Las Villas (84)
2024
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Ligand and structure-based discovery of phosphorus-containing compounds as potential metalloproteinase inhibitors
SAR and QSAR in Environmental Research, Vol. 35, Núm. 3, pp. 219-240
2023
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A Review of Computational Approaches Targeting SARS-CoV-2 Main Protease to the Discovery of New Potential Antiviral Compounds
Current Topics in Medicinal Chemistry, Vol. 23, Núm. 1, pp. 3-16
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Anti-inflammatory Activity: In silico and in vivo of Sapogenins Present in Agave brittoniana subsp. brachypus (Trel.)
Anti-Inflammatory and Anti-Allergy Agents in Medicinal Chemistry, Vol. 22, Núm. 1, pp. 42-48
2022
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Computational discovery of novel anthelmintic natural compounds from Agave Brittoniana trel. Spp. Brachypus
Bionatura, Vol. 7, Núm. 4
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Ligand-based discovery of new potential acetylcholinesterase inhibitors for Alzheimer’s disease treatment
SAR and QSAR in Environmental Research, Vol. 33, Núm. 1, pp. 49-61
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Machine learning approach to discovery of small molecules with potential inhibitory action against vasoactive metalloproteases
Molecular Diversity, Vol. 26, Núm. 3, pp. 1383-1397
2020
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Computational approach to the discovery of potential neprilysin inhibitors compounds for cardiovascular diseases treatment
Medicinal Chemistry Research, Vol. 29, Núm. 5, pp. 897-909
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Thorough evaluation of OECD principles in modelling of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine derivatives using QSARINS
SAR and QSAR in Environmental Research, Vol. 31, Núm. 10, pp. 741-759
2019
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An approach to identify new antihypertensive agents using Thermolysin as model: In silico study based on QSARINS and docking
Arabian Journal of Chemistry, Vol. 12, Núm. 8, pp. 4861-4877
2018
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Computational identification of chemical compounds with potential activity against leishmania amazonensis using nonlinear machine learning techniques
Current Topics in Medicinal Chemistry, Vol. 18, Núm. 27, pp. 2347-2354
2017
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Larvicidal activity prediction against Aedes aegypti mosquito using computational tools
Journal of Vector Borne Diseases, Vol. 54, Núm. 2, pp. 164-171
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QuBiLS-MAS, open source multi-platform software for atom- and bond-based topological (2D) and chiral (2.5D) algebraic molecular descriptors computations
Journal of Cheminformatics, Vol. 9, Núm. 1
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State of the art review and report of new tool for drug discovery
Current Topics in Medicinal Chemistry, Vol. 17, Núm. 26, pp. 2957-2976
2016
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Generalized molecular descriptors derived from event-based discrete derivative
Current Pharmaceutical Design, Vol. 22, Núm. 33, pp. 5095-5113
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Prediction of caco-2 cell permeability using bilinear indices and multiple linear regression
Letters in Drug Design and Discovery, Vol. 13, Núm. 2, pp. 161-169
2015
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Bond-based bilinear indices for computational discovery of novel trypanosomicidal drug-like compounds through virtual screening
European Journal of Medicinal Chemistry, Vol. 96, pp. 238-244
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Extending graph (discrete) derivative descriptors to N-tuple atom-relations
Match, Vol. 73, Núm. 2, pp. 397-420
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IMMAN: free software for information theory-based chemometric analysis
Molecular Diversity, Vol. 19, Núm. 2, pp. 305-319
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In silico antibacterial activity modeling based on the TOMOCOMD-CARDD approach
Journal of the Brazilian Chemical Society, Vol. 26, Núm. 6, pp. 1218-1226
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QuBiLs-MAS method in early drug discovery and rational drug identification of antifungal agents
SAR and QSAR in Environmental Research, Vol. 26, Núm. 11, pp. 943-958