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3D-Chiral quadratic indices of the 'molecular pseudographa's atom adjacency matrix' and their application to central chirality codification: Classification of ACE inhibitors and prediction of σ-receptor antagonist activities
ArticleAbstract: Quadratic indices of the 'molecular pseudograph's atom adjacency matrix' have been generalized to coPalabras claves:3D-Chiral quadratic indices, Angiotesin-converting enzyme inhibitors, tomocomd-cardd Approach, σ-Receptor antagonistsAutores:Castro E.A., González‐díaz H., Torrens F., Yovani Marrero-Ponce, Zaldivar V.R.Fuentes:scopusA novel non-stochastic quadratic fingerprints-based approach for the 'in silico' discovery of new antitrypanosomal compounds
ArticleAbstract: A non-stochastic quadratic fingerprints-based approach is introduced to classify and design, in a raPalabras claves:Antitrypanosomal compounds, Chagas' disease, LDA-based-QSAR-model, Non-stochastic quadratic indices, QSAR, TOMOCOMD softwareAutores:Arán V.J., García-Trevijano J.A.E., Gómez-Barrio A., Martínez-Fernández A.R., Meneses-Marcel A., Montero-Torres A., Rolón M.S., Vega M.C., Yovani Marrero-PonceFuentes:googlescopusChemometric and chemoinformatic analyses of anabolic and androgenic activities of testosterone and dihydrotestosterone analogues
ArticleAbstract: Predictive quantitative structure-activity relationship (QSAR) models of anabolic and androgenic actPalabras claves:Anabolic and androgenic activities, Genetic Algorithm, QSAR model, Quantum and physicochemical molecular descriptor, Testosterone and dihydrotestosterone steroid analoguesAutores:Alvarado Y.J., Alvarez-Ginarte Y.M., Caldera-Luzardo J., Crespo-Otero R., García-De La Vega J.M., Montero-Cabrera L.A., Noheda-Marin P., Ruíz-García J.A., Yovani Marrero-PonceFuentes:googlescopusAtom, 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., Garit J., Huesca-Guillén A., Ibarra-Velarde F., Morales A., Olazabal E., Sánchez A.M., Serrano H.S., Torrens F., Yovani Marrero-PonceFuentes:googlescopusAtom, atom-type, and total nonstochastic and stochastic quadratic fingerprints: A promising approach for modeling of antibacterial activity
ArticleAbstract: The TOpological MOlecular COMputer Design (TOMOCOMD-CARDD) approach has been introduced for the clasPalabras claves:Antibacterial activity, classification model, LDA-based QSAR, Nonstochastic and stochastic quadratic indices, ToMoCoMD-CARDD softwareAutores:Castro E.A., Martinez Y., Medina-Marrero R., Romero-Zaldivar V., Torrens F., Yovani Marrero-PonceFuentes:googlescopusAtom-based 3D-chiral quadratic indices. Part 2: Prediction of the corticosteroid-binding globulin binding affinity of the 31 benchmark steroids data set
ArticleAbstract: A quantitative structure-activity relationship (QSAR) study to predict the relative affinities of thPalabras claves:3D-QSAR, Binding affinity of steroid, Non-stochastic and stochastic 3D-chiral quadratic indices, TOMOCOMD-CARDD methodAutores:Garit J., Torrens F., Yovani Marrero-PonceFuentes:googlescopusAntiprotozoan lead discovery by aligning dry and wet screening: Prediction, synthesis, and biological assay of novel quinoxalinones
ArticleAbstract: Protozoan parasites have been one of the most significant public health problems for centuries and sPalabras claves:Antimalarial, Antiprotozoan database, Antitoxoplasma, antitrichomonas, Antitrypanosomal, classification model, Cytotoxicity, In silico study, In vitro assay, Leishmanicide, Machine learning-based QSAR, Non-stochastic and stochastic linear indices, ToMoCoMD-CARDD softwareAutores:Arán V.J., Cabrera-Serra M.G., Chicharro R., García-Domenech R., García-Sánchez R.N., García-Trevijano J.A.E., Gómez-Barrio A., Ibarra-Velarde F., López-Arencibia A., Lorenzo-Morales J., Machado-Tugores Y., Martín-Navarro C., Martínez-Fernández A.R., Martins Alho M.A., Meneses-Marcel A., Mondragón M., Mondragón R., Montero-Torres A., Nogal-Ruiz J.J., Pérez-Giménez F., Piñero J.E., Rivera N., Rolón M.S., Stephen Jones Barigye, Tytgat J., Vega M.C., Yovani Marrero-PonceFuentes:scopusLinear indices of the 'macromolecular graph's nucleotides adjacency matrix' as a promising approach for bioinformatics studies. Part 1: Prediction of paromomycin's affinity constant with HIV-1 Ψ-RNA packaging region
ArticleAbstract: The design of novel anti-HIV compounds has now become a crucial area for scientists around the worldPalabras claves:Footprinting, HIV-1 Ψ-RNA packaging region, Nucleic acid linear indices, paromomycin, TOMOCOMD-CANAR approachAutores:Garit J., Nodarse D., Yovani Marrero-PonceFuentes:scopusPredicting antitrichomonal activity: A computational screening using atom-based bilinear indices and experimental proofs
ArticleAbstract: Existing Trichomonas vaginalis therapies are out of reach for most trichomoniasis people in developiPalabras claves:Atom-based bilinear index, Computational Screening, Cytostatic and cytocidal activity, LDA-Based QSAR Model, lead generation, ToMoCoMD-CARDD software, TrichomonacidalAutores:Alvarado Y.J., Arán V.J., García-Trevijano J.A.E., Garit J., Gómez-Barrio A., Ibarra-Velarde F., Machado-Tugores Y., Martínez-Fernández A.R., Meneses-Marcel A., Nogal-Ruiz J.J., Pereira D.M., Rotondo R., Torrens F., Yovani Marrero-PonceFuentes:googlescopusProtein 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
ArticleAbstract: A novel approach to bio-macromolecular design from a linear algebra point of view is introduced. A pPalabras claves:Alanine-Substitution Mutant, arc repressor, Protein linear indices, Protein stability, QSAR, TOMOCOMD-CAMPS softwareAutores:Castro E.A., Garit J., Medina-Marrero R., Romero-Zaldivar V., Torrens F., Yovani Marrero-PonceFuentes:googlescopus