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Atom- and bond-based 2D TOMOCOMD-CARDD approach and ligand-based virtual screening for the drug discovery of new tyrosinase inhibitors
ArticleAbstract: Two-dimensional atom- and bond-based TOMOCOMD-CARDD descriptors and linear discriminant analysis (LDPalabras claves:Dicoumarin, LDA-Based QSAR Model, Ligand-based virtual screening, TOMOCOMD-CARDD descriptor, Tyrosinase-inhibitor compoundAutores:Gerardo M. Casañola-Martin, Pérez-Giménez F., Rescigno A., Tareq Hassan Khan M., Torrens F., Yovani Marrero-PonceFuentes:scopusAtom-based 2D quadratic indices in drug discovery of novel tyrosinase inhibitors: Results of in silico studies supported by experimental results
ArticleAbstract: Herein we present results of QSAR studies of tyrosinase inhibitors employing one of the atom-based TPalabras claves:Atom-based quadratic indices, Diterpenoid alkaloid, LDA-Based QSAR Model, Ligand-based virtual screening, ToMoCoMD-CARDD softwareAutores:Alvarado Y.J., Ather A., Gerardo M. Casañola-Martin, Khan M.T.H., Rotondo R., Sultankhodzhaev M.N., Torrens F., Yovani Marrero-PonceFuentes:scopusBond-based 2D TOMOCOMD-CARDD approach for drug discovery: Aiding decision-making in 'in silico' selection of new lead tyrosinase inhibitors
ArticleAbstract: In this paper, we present a new set of bond-level TOMOCOMD-CARDD molecular descriptors (MDs), the boPalabras claves:Biosilico identification, experimental results, LDA-Based QSAR Model, Non-stochasticand stochastic bond-based bilinear indices, TetraKetones, ToMoCoMD-CARDD software, Tyrosinaseinhibitor, Virtual ScreeningAutores:Ather A., GarcíDomenech R., Gerardo M. Casañola-Martin, Khan M.T.H., Rotondo R., Sultankhodzhaev M.N., Torrens F., 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., García-Trevijano J.A.E., Garit J., Gerardo M. Casañola-Martin, Gómez-Barrio A., Rojas-De-Arias A., Rolón M.S., Torrens F., Vega M.C., Yovani Marrero-PonceFuentes:scopusAnalysis of proteasome inhibition pbkp_rediction using atom-based quadratic indices enhanced by machine learning classification techniques
ArticleAbstract: In this work the use of 2D atom-based quadratic indices is shown in the pbkp_rediction of proteasomePalabras claves:Atom-based quadratic index, Classification and regression model, Machine learning, Proteasome inhibition, QSAR, ToMoCoMD-CARDD softwareAutores:Abad C., Garit J., Gerardo M. Casañola-Martin, Pérez-Giménez F., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopusA comparative study of nonlinear machine learning for the "in silico" depiction of tyrosinase inhibitory activity from molecular structure
ArticleAbstract: In the preset report, for the first time, support vector machine (SVM), artificial neural network (APalabras claves:Atom-based quadratic index, Machine learning technique, Multiple comparison test, Tyrosinase inhibitorAutores:Abad C., Cardoso G.C., Chávez M.D.C., García M.M., Gerardo M. Casañola-Martin, Morell Pérez C., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopusA 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:scopusDevelopment of Activity Rules and Chemical Fragment Design for In Silico Discovery of AChE and BACE1 Dual Inhibitors against Alzheimer’s Disease
ArticleAbstract: Multi-target drug development has become an attractive strategy in the discovery of drugs to treat oPalabras claves:AChE, Alzheimer’s disease, BACE1, dual-target inhibitor, fragment design, QSARAutores:Baecker D., Bao L.Q., Gerardo M. Casañola-Martin, Huong T.T.L., Mai Dung D.T., Nam N.H., Nguyen P.L., Pham-The H., Phuong Dung P.T., Phuong Nhung N., Rasulev B., Thi Thuan N.Fuentes:scopusDragon 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., Gerardo M. Casañola-Martin, Khan K., Khan M.T.H., Rotondo R., Torrens F., Yovani Marrero-PonceFuentes:scopusNew tyrosinase inhibitors selected by atomic linear indices-based classification models
ArticleAbstract: In the present report, the use of the atom-based linear indices for finding functions that discriminPalabras claves:Autores:Ather A., Gerardo M. Casañola-Martin, Khan M.T.H., Sultankhodzhaev M.N., Torrens F., Yovani Marrero-PonceFuentes:scopus