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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., 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 linear indices of the "molecular pseudograph's atom adjacency matrix": Application to QSPR/QSAR studies of organic compounds
ArticleAbstract: In this paper we describe the application in QSPR/QSAR studies of a new group of molecular descriptoPalabras claves:2-furylethylene, Alkyl-alcohol, QSAR, QSPR, ToMoCoMD-CARDD, Total and local linear indicesAutores:Castro E.A., Garit J., Romero-Zaldivar V., Torrens F., Yovani Marrero-PonceFuentes:googlescopusAtom-based non-stochastic and stochastic bilinear indices: Application to QSPR/QSAR studies of organic compounds
ArticleAbstract: The recently introduced bilinear indices are applied to the QSAR/QSPR studies of heteroatomic molecuPalabras claves:Autores:Garit J., Gerardo M. Casañola-Martin, Oscar Martínez Santiago, Torrens F., Yovani Marrero-PonceFuentes:scopusBond-based 3D-chiral linear indices: Theory and QSAR applications to central chirality codification
ArticleAbstract: The recently introduced non-stochastic and stochastic bond-based linear indices are been generalizedPalabras claves:3D-QSAR, Angiotesin-converting enzyme inhibitor, Binding affinity steroid, Non-stochastic and stochastic bond-based 3D-chiral linear indices, σ-Receptor antagonistAutores:García-Domenech R., Garit J., Romero-Zaldivar V., Torrens F., Yovani Marrero-PonceFuentes:scopusBond-based linear indices of the non-stochastic and stochastic edge-adjacency matrix. 1. Theory and modeling of ChemPhys properties of organic molecules
ArticleAbstract: Novel bond-level molecular descriptors are proposed, based on linear maps similar to the ones definePalabras claves:2-Furylethylene derivative, Antibacterial activity, edge-adjacency matrix, Non-stochastic and stochastic bond-based linear index, octane isomers, Physicochemical property, QSPR study, Stochastic linear map, ToMoCoMD-CARDD softwareAutores:Echevería-Díaz Y., García-Domenech R., Garit J., Gerardo M. Casañola-Martin, Martínez-Albelo E.R., Pérez-Giménez F., Rodríguez-Borges J.E., Torrens F., Tygat J., Yovani Marrero-Ponce, Zaldivar V.R.Fuentes:scopus3D-chiral atom, atom-type, and total non-stochastic and stochastic molecular linear indices and their applications to central chirality codification
ArticleAbstract: Non-stochastic and stochastic 2D linear indices have been generalized to codify chemical structure iPalabras claves:3D-QSAR, Angiotesin-converting enzyme inhibitors, Binding affinity of steroids, Non-stochastic and stochastic 3D-chiral linear indices, σ-Receptor antagonistsAutores:Garit J., Yovani Marrero-PonceFuentes:googlescopusA novel approach to pbkp_redict aquatic toxicity from molecular structure
ArticleAbstract: The main aim of the study was to develop quantitative structure-activity relationship (QSAR) modelsPalabras claves:Atom-based non-stochastic and stochastic linear index, multiple linear regression, Program TOMOCOMD-CARDD, QSAR, Tetrahymena pyriformisAutores:Escobar J., Garit J., Rotondo R., Torrens F., Yovani Marrero-PonceFuentes:googlescopusPbkp_rediction of aquatic toxicity of benzene derivatives using molecular descriptor from atomic weighted vectors
ArticleAbstract: Several descriptors from atom weighted vectors are used in the pbkp_rediction of aquatic toxicity ofPalabras claves:aggregation operator, Aquatic toxicity, Atom weighted vector, molecular descriptor, multiple linear regression, Variability analysisAutores:Garit J., Green J.R., Oscar Martínez Santiago, Stephen Jones Barigye, Yoan Martínez López, Yovani Marrero-PonceFuentes:scopus