Mostrando 10 resultados de: 10
Subtipo de publicación
Article(10)
Publisher
Bioorganic and Medicinal Chemistry(2)
Journal of Computer-Aided Molecular Design(2)
ChemMedChem(1)
Chemosphere(1)
European Journal of Medicinal Chemistry(1)
Área temáticas
Farmacología y terapéutica(4)
Química física(3)
Ciencias de la computación(2)
Medicina y salud(2)
Química analítica(2)
Atom-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:scopusAtom-based stochastic and non-stochastic 3D-chiral bilinear indices and their applications to central chirality codification
ArticleAbstract: Non-stochastic and stochastic 2D bilinear indices have been generalized to codify chemical structurePalabras claves:3D-QSAR, Angiotensin-converting enzyme inhibitor, Discriminant analysis, multiple linear regression, Non-stochastic and stochastic 3D-chiral bilinear indices, Steroid binding affinity, σ-Receptor antagonistAutores:Garit J., Rotondo R., Torrens F., Yovani Marrero-PonceFuentes:googlescopusBond-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 global and local (bond, group and bond-type) quadratic indices and their applications to computer-aided molecular design. 1. QSPR studies of diverse sets of organic chemicals
ArticleAbstract: The concept of atom-based quadratic indices is extended to a series of molecular descriptors (MDs) (Palabras claves:2-furylethylene, Alkyl-alcohol, edge-adjacency matrix, Non-Stochastic and Stochastic Bond-Based Quadratic Indices, octane isomers, Physicochemical property, QSPR model, QSPR study, Stochastic matrix, ToMoCoMD-CARDD softwareAutores:Alvarado Y.J., Rotondo R., Torrens F., Yovani Marrero-PonceFuentes:googlescopus3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors: Theory and QSAR applications to central chirality codification
ArticleAbstract: The history of the use of chiral descriptors in Quantitative structure-activity relationships (QSAR)Palabras claves:3D-QSAR, Angiotesin-converting enzyme inhibitors, Binding affinity of steroids, Non-Stochastic and Stochastic 3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors, σ-Receptor antagonistsAutores:Castro E.A., Garit J., Rotondo R., Torrens F., 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: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., Gerardo M. Casañola-Martin, Khan K., Khan M.T.H., Rotondo R., Torrens F., Yovani Marrero-PonceFuentes:scopusPbkp_rediction of tyrosinase inhibition activity using atom-based bilinear indices
ArticleAbstract: A set of novel atom-based molecular fingerprints is proposed based on a bilinear map similar to thatPalabras claves:Atom-based bilinear indices, Computer chemistry, Cycloartanes, Ligand-based virtual screening, Tyrosinase inhibitorsAutores:Ather A., Gerardo M. Casañola-Martin, Khan M.T.H., Rotondo R., Sultankhodzhaev M.N., Torrens F., Yovani Marrero-PonceFuentes:scopusPbkp_redicting 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:googlescopusTOMOCOMD-CARDD descriptors-based virtual screening of tyrosinase inhibitors: Evaluation of different classification model combinations using bond-based linear indices
ArticleAbstract: A new set of bond-level molecular descriptors (bond-based linear indices) are used here in QSAR (quaPalabras claves:Ethylsteroid compounds, LDA-Based QSAR Model, Ligand-based virtual screening, Non-stochastic and stochastic bond-based linear indices, ToMoCoMD-CARDD software, Tyrosinase inhibitorAutores:Ather A., Gerardo M. Casañola-Martin, Khan M.T.H., Rotondo R., Sultan S., Torrens F., Yovani Marrero-PonceFuentes:scopus