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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
ArticleAbstract: Helminth infections are a medical problem in the world nowadays. In this paper a novel atom-level chPalabras claves:Anthelmintic activity, QSAR, ToMoCoMD-CARDD software, Total and local linear indices, Virtual ScreeningAutores:Castañedo N., Castro E.A., Francisco Torrens, Garit J., Huesca-Guillén A., Ibarra-Velarde F., Morales A., Olazabal E., Sánchez A.M., Serrano H.S., Torrens F., Yovani Marrero-PonceFuentes:googlescopusApplying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids
ArticleAbstract: The great cost associated with the development of new anabolic-androgenic steroid (AASs) makes necesPalabras claves:Anabolic-androgenic ratio, Anabolic-androgenic steroid, LDA-assisted QSAR model, Quantum and physicochemical molecular descriptor, Virtual ScreeningAutores:Alvarez-Ginarte Y.M., Crespo-Otero R., García-De La Vega J.M., García-Domenech R., Montero-Cabrera L.A., Noheda-Marin P., Ruíz-García J.A., Yovani Marrero-Ponce, Zaragoza F.T.Fuentes:googlescopusA rational workflow for sequential virtual screening of chemical libraries on searching for new tyrosinase inhibitors
ArticleAbstract: The tyrosinase is a bifunctional, copper-containing enzyme widely distributed in the phylogenetic trPalabras claves:Drug-likeness filtering, Molecular docking, QSAR modeling, Similarity searching, Tyrosinase inhibitor, Virtual ScreeningAutores:Abad C., Gerardo M. Casañola-Martin, Khan M.T.H., Rescigno A., Thu H.L.T., Yovani Marrero-PonceFuentes:scopusBond-based bilinear indices for computational discovery of novel trypanosomicidal drug-like compounds through virtual screening
ArticleAbstract: Two-dimensional bond-based bilinear indices and linear discriminant analysis are used in this reportPalabras claves:Bond-based bilinear indices, In vitro cytotoxicity, LDA-assisted QSAR model, Trypanosomicidal, Virtual ScreeningAutores:Abad C., Del Toro-Cortés O., Francisco Torrens, García-Trevijano J.A.E., Garit J., Gerardo M. Casañola-Martin, Gómez-Barrio A., Rojas-De-Arias A., Rolón M.S., Torrens F., Vega C., Vega M.C., Yovani Marrero-PonceFuentes:scopusBond-based linear indices in QSAR: Computational discovery of novel anti-trichomonal compounds
ArticleAbstract: Trichomonas vaginalis (Tv) is the causative agent of the most common, non-viral, sexually transmittePalabras claves:Bond-based linear indices, In vitro cytostatic and cytocidal activities, LDA-assisted QSAR model, ToMoCoMD-CARDD software, Trichomonacidal, Virtual ScreeningAutores:Arán V.J., Francisco Torrens, García-Domenech R., García-Trevijano J.A.E., Gómez-Barrio A., Grau-Ábalo R.d.C., Julián-Ortiz J.V., Meneses-Marcel A., Montero A., Nogal-Ruiz J.J., Pereira D.M., Rivera-Borroto O.M., Torrens F., Vogel C., Yovani Marrero-PonceFuentes:googlescopusComputational discovery of novel trypanosomicidal drug-like chemicals by using bond-based non-stochastic and stochastic quadratic maps and linear discriminant analysis
ArticleAbstract: Herein we present results of a quantitative structure-activity relationship (QSAR) studies to classiPalabras claves:Bond-based quadratic indices, Cytotoxicity, LDA-assisted QSAR model, ToMoCoMD-CARDD software, Trypanosomicidal, Virtual ScreeningAutores:Bello A., Francisco Torrens, Garit J., Gómez-Barrio A., Kouznetsov V.V., Montero A., Pérez-Giménez F., Rolón M.S., Torrens F., Torres D., Vega C., Vega M.C., Yovani Marrero-PonceFuentes:googlescopusIdentification In Silico and In Vitro of Novel Trypanosomicidal Drug-Like Compounds
ArticleAbstract: Atom-based bilinear indices and linear discriminant analysis are used to discover novel trypanosomicPalabras claves:Anti-epimastigote elimination, Atom-based bilinear indices, cytotoxicity, TRYPANOSOMA CRUZI, Trypanosomicidal, Virtual ScreeningAutores:Abad C., Christian Ochoa Puentes, Del Toro-Cortés O., Francisco Torrens, García-Trevijano J.A.E., Garit J., Gómez-Barrio A., Kouznetsov V.V., Puentes C.O., Rolón M.S., Romero Bohórquez A.R., Torrens F., Vega C., Vega M.C., Yovani Marrero-PonceFuentes:googlescopusDragon method for finding novel tyrosinase inhibitors: Biosilico identification and experimental in vitro assays
ArticleAbstract: QSAR (quantitative structure-activity relationship) studies of tyrosinase inhibitors employing DragoPalabras claves:Bipiperidine series, dragon descriptor, LDA-Based QSAR Model, Tyrosinase inhibitor, Virtual ScreeningAutores:Ather A., Francisco Torrens, Gerardo M. Casañola-Martin, Khan K., Khan M.T.H., Rotondo R., Torrens F., Yovani Marrero-PonceFuentes:scopusEstimation of ADME properties in drug discovery: Predicting Caco-2 cell permeability using atom-based stochastic and non-stochastic linear indices
ArticleAbstract: The in vitro determination of the permeability through cultured Caco-2 cells is the most often-usedPalabras claves:'in silico' modeling, Atom-based linear indices, Caco-2 cells, Computational ADME, Dragon software, Human intestinal absorption, QSAR, Virtual ScreeningAutores:Francisco Torrens, García-Domenech R., Garit J., Torrens F., Yovani Marrero-PonceFuentes:googlescopusMulti-criteria decision making: The best choice for the modeling of chemicals against hyper-pigmentation?
ArticleAbstract: Classifier ensembles appeared to be powerful alternative for handling a difficult problem. It is rapPalabras claves:Depigmenting agent, Machine learning technique, Multi-classifier system, QSAR model, Virtual ScreeningAutores:Cruz I.B., Gerardo M. Casañola-Martin, Hai Nguyen-Thanh, Nguyen-Hai N., Nguyen-Thanh H., Pham-The H., Thanh T.B., Thu H.L.T., Yovani Marrero-PonceFuentes:scopus