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Chemometric and chemoinformatic analyses of anabolic and androgenic activities of testosterone and dihydrotestosterone analogues
ArticleAbstract: Pbkp_redictive quantitative structure-activity relationship (QSAR) models of anabolic and androgenicPalabras 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:googlescopusComparison of combinatorial clustering methods on pharmacological data sets represented by machine learning-selected real molecular descriptors
ArticleAbstract: Cluster algorithms play an important role in diversity related tasks of modern chemoinformatics, witPalabras claves:Autores:García-De La Vega J.M., Grau-Ábalo R.d.C., Rivera-Borroto O.M., Yovani Marrero-PonceFuentes:googlescopusComparison of novelproximity models in Chemoinformatics
ArticleAbstract: This work comprises the computational implementation in the Java environment of 21 proximity modelsPalabras claves:Machine-learning descriptor selection, Medicinal chemistry data set, Proximity model, Similarity searchingAutores:Del Corazón Grau Ábalo R., Díaz Y.H., García-De La Vega J.M., Rivera-Borroto O.M., Yovani Marrero-PonceFuentes:scopusAnabolic and androgenic activities of 19-nor-testosterone steroids: QSAR study using quantum and physicochemical molecular descriptors
ArticleAbstract: Quantitative structure-activity relationship (QSAR) study of 19-nor-testosterone steroids family wasPalabras claves:Anabolic activity, Androgenic activity, Physicochemical molecular descriptor, Quantitative Structure-Activity Relationship, Quantum molecular descriptor, Testosterone family and cluster analysisAutores:Alvarez-Ginarte Y.M., García-De La Vega J.M., Montero-Cabrera L.A., Noheda-Marin P., Ruíz-García J.A., Yovani Marrero-PonceFuentes:googlescopusApplying pattern recognition methods plus quantum and physico-chemical molecular descriptors to analyze the anabolic activity of structurally diverse steroids
ArticleAbstract: The great cost associated with the development of new anabolic-androgenic steroid (AASs) makes necesPalabras claves:Anabolic-androgenic ratio, Anabolic-androgenic steroid, LDA-assisted QSAR model, Quantum and physicochemical molecular descriptor, Virtual ScreeningAutores:Alvarez-Ginarte Y.M., Crespo-Otero R., García-De La Vega J.M., García-Domenech R., Montero-Cabrera L.A., Noheda-Marin P., Ruíz-García J.A., Yovani Marrero-Ponce, Zaragoza F.T.Fuentes:googlescopusGenerative Adversarial Networks (GANs) Based Synthetic Sampling for Pbkp_redictive Modeling
ArticleAbstract: In the present report we evaluate the possible utility of the Generative Adversarial Networks (GANs)Palabras claves:Data Sparsity, Dengue Virus, Generative Adversarial Network, Machine learning, β-Secretase 1Autores:García-De La Vega J.M., Stephen Jones Barigye, Yunierkis Perez-CastilloFuentes:scopusDunn's index for cluster tendency assessment of pharmacological data sets
ArticleAbstract: Cluster tendency assessment is an important stage in cluster analysis. In this sense, a group of proPalabras claves:Classification accuracy, CLÚSTER ANALYSIS, Cluster tendency, Clusters overlap, Dunn's index, Pharmacological data sets, VAT techniquesAutores:García-De La Vega J.M., Grau-Ábalo R.d.C., Rabassa-Gutiérrez M., Rivera-Borroto O.M., Yovani Marrero-PonceFuentes:googlescopusNovel similarity measures for the effective and efficient retrieval of pharmacological datasets
ArticleAbstract: Similarity searching is an important facility in modern chemical information management systems to aPalabras claves:Machine learning descriptor selection, Medicinal chemistry datasets, Nearest neighbours, Similarity Measures, Similarity SearchAutores:Del Corazón Grau Ábalo R., Díaz Y.H., García-De La Vega J.M., Rivera-Borroto O.M., Yovani Marrero-PonceFuentes:googlescopusOverview on the drug development process and molecular similarity-based virtual screening techniques
ReviewAbstract: Drug development is a very complex task but also very appreciated by the sensibility that generatesPalabras claves:Drug development process, Molecular similarity, Similarity searching, Virtual screening techniquesAutores:García-De La Vega J.M., Grau-Ábalo R.d.C., Hernández Díaz Y., Maykel Cruz-Monteagudo, Rivera-Borroto O.M., Yovani Marrero-PonceFuentes:scopusIn silico antibacterial activity modeling based on the TOMOCOMD-CARDD approach
ArticleAbstract: In the recent times, the race to cope with the increasing multidrug resistance of pathogenic bacteriPalabras claves:Antibacterial activity, Atom-based bilinear index, linear discriminant analysis, QSAR, ToMoCoMD-CARDD software, Virtual ScreeningAutores:Acevedo-Barrios R., Arán V.J., García-Bernal M., García-De La Vega J.M., García-Domenech R., Garit J., Medina-Marrero R., Pérez-Giménez F., Stephen Jones Barigye, Torrens F., Yovani Marrero-PonceFuentes:scopus