Unidad de diseño de fármacos y topología molecular
UDF-TM
Universidad Central de Las Villas
Santa Clara, CubaPublicaciones en colaboración con investigadores/as de Universidad Central de Las Villas (15)
2015
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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
2014
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Antiprotozoan lead discovery by aligning dry and wet screening: Prediction, synthesis, and biological assay of novel quinoxalinones
Bioorganic and Medicinal Chemistry, Vol. 22, Núm. 5, pp. 1568-1585
2013
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Event-based criteria in GT-STAF information indices: Theory, exploratory diversity analysis and QSPR applications
SAR and QSAR in Environmental Research, Vol. 24, Núm. 1, pp. 3-34
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Retrained classification of tyrosinase inhibitors and "In Silico" potency estimation by using atom-type linear indices: A powerful tool for speed up the discovery of leads
Methodologies and Applications for Chemoinformatics and Chemical Engineering (IGI Global), pp. 322-427
2012
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Synthesis, biological evaluation and chemometric analysis of indazole derivatives. 1,2-Disubstituted 5-nitroindazolinones, new prototypes of antichagasic drug
European Journal of Medicinal Chemistry, Vol. 58, pp. 214-227
2011
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Bond-extended stochastic and nonstochastic bilinear indices. I. QSPR/QSAR applications to the description of properties/activities of small-medium size organic compounds
International Journal of Quantum Chemistry, Vol. 111, Núm. 1, pp. 8-34
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Discovery of novel anti-inflammatory drug-like compounds by aligning in silico and in vivo screening: The nitroindazolinone chemotype
European Journal of Medicinal Chemistry, Vol. 46, Núm. 12, pp. 5736-5753
2010
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Bond-based linear indices of the non-stochastic and stochastic edge-adjacency matrix. 1. Theory and modeling of ChemPhys properties of organic molecules
Molecular Diversity, Vol. 14, Núm. 4, pp. 731-753
2009
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Applications of bond-based 3D-chiral quadratic indices in QSAR studies related to central chirality codification
QSAR and Combinatorial Science, Vol. 28, Núm. 11-12, pp. 1465-1477
2008
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Applying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids
Journal of Computational Chemistry, Vol. 29, Núm. 3, pp. 317-333
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Bond-based 3D-chiral linear indices: Theory and QSAR applications to central chirality codification
Journal of Computational Chemistry, Vol. 29, Núm. 15, pp. 2500-2512
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Bond-based linear indices in QSAR: Computational discovery of novel anti-trichomonal compounds
Journal of Computer-Aided Molecular Design, Vol. 22, Núm. 8, pp. 523-540
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Estimation of ADME properties in drug discovery: Predicting Caco-2 cell permeability using atom-based stochastic and non-stochastic linear indices
Journal of Pharmaceutical Sciences, Vol. 97, Núm. 5, pp. 1946-1976
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Novel 2D TOMOCOMD-CARDD molecular descriptors: Atom-based stochastic and non-stochastic bilinear indices and their QSPR applications
Journal of Mathematical Chemistry, Vol. 44, Núm. 3, pp. 650-673
1998
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Designing sedative/hypnotic compounds from a novel substructural graph-theoretical approach
Journal of Computer-Aided Molecular Design, Vol. 12, Núm. 6, pp. 583-595