Mostrando 10 resultados de: 10
Filtros aplicados
Publisher
ChemMedChem(1)
Chemical Biology and Drug Design(1)
Chemical Physics Letters(1)
Current Computer-Aided Drug Design(1)
Current Topics in Medicinal Chemistry(1)
Área temáticas
Farmacología y terapéutica(4)
Química analítica(4)
Programación informática, programas, datos, seguridad(3)
Química física(3)
Química orgánica(2)
Atom-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 2D Quadratic fingerprints in QSAR studies: Virtual and in vitro tyrosinase inhibitory activity elucidation
ArticleAbstract: In this report, we show the results of quantitative structure-activity relationship (QSAR) studies oPalabras claves:Bond-based quadratic indices, LDA-Based QSAR Model, lignan, ToMoCoMD-CARDD software, Tyrosinase inhibitorAutores:Abad C., Gerardo M. Casañola-Martin, Khan M.T.H., Khan S., Pérez-Jiménez F., Rescigno A., Torrens F., Yovani Marrero-PonceFuentes:scopusBond-extended stochastic and nonstochastic bilinear indices. I. QSPR/QSAR applications to the description of properties/activities of small-medium size organic compounds
ArticleAbstract: Bond-extended stochastic and nonstochastic bilinear indices are introduced in this article as novelPalabras claves:2-furylethylene, Alkyl-alcohol, Antibacterial activity, edge-adjacency matrix, linear drisciminant analysis, multiple linear regression, nonstochastic and stochastic bond-based bilinear indices, octane isomers, Physicochemical properties, QSPR/QSAR model, stochastic edge-adjacency matrix, ToMoCoMD-CARDD softwareAutores:Díaz Y.E., García-Domenech R., Gerardo M. Casañola-Martin, Martínez E., Pérez-Giménez F., Rodríguez-Borges J.E., Yovani Marrero-PonceFuentes:scopusA Fuzzy System Classification Approach for QSAR Modeling of αAmylase and α-Glucosidase Inhibitors
ArticleAbstract: Introduction: This report proposes the application of a new Machine Learning algorithm called FuzzyPalabras claves:Anti-diabetic agents, FURIA-C, induction rule, Lda, machine-learning techniques, QSARAutores:Amilkar Puris, Gerardo M. Casañola-Martin, González‐díaz H., Karel Diéguez-Santana, Rasulev B., Rivera-Borroto O.M.Fuentes:googlescopusNovel coumarin-based tyrosinase inhibitors discovered by OECD principles-validated QSAR approach from an enlarged, balanced database
ArticleAbstract: The present work is devoted to the development and application of a multi-agent Quantitative StructuPalabras claves:Atom-based bilinear index, coumarin, In silico identification, In vitro corroboration, linear discriminant analysis, OECD principle, QSAR model, ToMoCoMD-CARDD software, Tyrosinase inhibitorAutores:Abad C., Gerardo M. Casañola-Martin, Parmar V.S., Rescigno A., Saso L., Thu H.L.T., Torrens F., Yovani Marrero-PonceFuentes:scopusIn Silico Pbkp_rediction of the Toxicity of Nitroaromatic Compounds: Application of Ensemble Learning QSAR Approach
ArticleAbstract: In this work, a dataset of more than 200 nitroaromatic compounds is used to develop Quantitative StrPalabras claves:Accumulated Local Effect, ensemble model, Machine learning, nitroaromatic compounds, QSAR, QSTR, Support Vector Machine, ToxicityAutores:Daghighi A., Gerardo M. Casañola-Martin, Lučić B., Milenković D., Rasulev B., Timmerman T.Fuentes:scopusLearning from multiple classifier systems: Perspectives for improving decision making of QSAR models in medicinal chemistry
ReviewAbstract: Quantitative Structure - Activity Relationship (QSAR) modeling has been widely used in medicinal chePalabras claves:Artificial Neural Network, Ensemble design, Histone deacetylase, Histone deacetylase (HDAC) inhibitors, Multiple classifier system, Quantitative structure –activity relationships (QSAR)Autores:Garit J., Gerardo M. Casañola-Martin, Hai D.T., Karel Diéguez-Santana, Nam N.H., Nga D.V., Pham-The H., Thu H.L.T., Yovani Marrero-PonceFuentes:googlescopusVanilloid Derivatives as Tyrosinase Inhibitors Driven by Virtual Screening-Based QSAR Models
ArticleAbstract: A number of vanilloids have been tested as tyrosinase inhibitors using Ligand-Based Virtual ScreeninPalabras claves:Ligand-Based Virtual Screening (LBVS), Quantitative Structure-Activity relationship (QSAR), Tyrosinase inhibitionAutores:Gerardo M. Casañola-Martin, Rescigno A., Sanjust E., Yovani Marrero-Ponce, Zucca P.Fuentes:scopusQSAR-based CMs and TOMOCOMD-CARD approach for the discovery of new tyrosinase inhibitor chemicals
Book PartAbstract: Tyrosinase is an oxidoreductase enzyme (EC 1.14.18.1) involved in the two mainsteps of the biochemicPalabras claves:Quantitative Structure-Activity relationship (QSAR), ToMoCoMD-CARDD, Tyrosinase inhibitorAutores:Abad C., Gerardo M. Casañola-Martin, Khan M.T.H., Rescigno A., Thu H.L.T., 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:scopus