J
Juan A. Castillo-Garit
Researcher at Universidad de Ciencias Medicas
Publications - 64
Citations - 1089
Juan A. Castillo-Garit is an academic researcher from Universidad de Ciencias Medicas. The author has contributed to research in topics: Quantitative structure–activity relationship & Linear regression. The author has an hindex of 19, co-authored 60 publications receiving 978 citations. Previous affiliations of Juan A. Castillo-Garit include Central University, India & Central University of Las Villas.
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Atom, atom-type and total molecular linear indices as a promising approach for bioorganic and medicinal chemistry: theoretical and experimental assessment of a novel method for virtual screening and rational design of new lead anthelmintic.
Yovani Marrero-Ponce,Juan A. Castillo-Garit,Ervelio Olazabal,Hector S. Serrano,Alcidez Morales,Nilo Castañedo,Froylán Ibarra-Velarde,Alma Huesca-Guillen,Alicia M. Sánchez,Francisco Torrens,Eduardo A. Castro +10 more
TL;DR: A novel atom-level chemical descriptor has been applied to estimate the anthelmintic activity and results suggest that the proposed method will be a good tool for studying the biological properties of drug candidates during the early state of the drug-development process.
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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
TL;DR: Results suggest that the proposed method is a good tool for studying the oral absorption of drug candidates, and compares favorably with other approaches implemented in the Dragon software, as well as other methods from the international literature.
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Protein linear indices of the 'macromolecular pseudograph α-carbon atom adjacency matrix' in bioinformatics. Part 1: Prediction of protein stability effects of a complete set of alanine substitutions in Arc repressor
Yovani Marrero-Ponce,Ricardo Medina-Marrero,Juan A. Castillo-Garit,Vicente Romero-Zaldivar,Francisco Torrens,Eduardo A. Castro +5 more
TL;DR: The linear discriminant analysis and piecewise models in combination are used to classify and predict the stability of the mutant Arc homodimers, indicating that topologic/topographic protein backbone interactions control the stability profile of wild-type Arc and its alanine mutants.
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Tomocomd-Cardd, a novel approach for computer-aided ‘rational’ drug design: I. Theoretical and experimental assessment of a promising method for computational screening and in silico design of new anthelmintic compounds
Yovani Marrero-Ponce,Juan A. Castillo-Garit,Ervelio Olazabal,Hector S. Serrano,Alcidez Morales,Nilo Castañedo,Froylán Ibarra-Velarde,Alma Huesca-Guillen,Elisa Jorge,Arletys del Valle,Francisco Torrens,Eduardo A. Castro +11 more
TL;DR: The proposed TOMOCOMD-CARDD approach to estimate the anthelmintic activity suggests that the proposed method will be a good tool for studying the biological properties of drug candidates during the early state of the drug-development process.
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A novel approach to predict aquatic toxicity from molecular structure.
Juan A. Castillo-Garit,Yovani Marrero-Ponce,Jeanette Escobar,Francisco Torrens,Richard Rotondo +4 more
TL;DR: The non-stochastic and stochastic linear indices appear to provide an interesting alternative to costly and time-consuming experiments for determining toxicity in aquatic toxicity models developed using the Dragon software.