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Chemoinformatics in anti-cancer chemotherapy: Multi-target QSAR model for the in silico discovery of anti-breast cancer agents
ArticleAbstract: The discovery of new and more efficient anti-cancer chemotherapies is a field of research in expansiPalabras claves:Anti-BC activity, BC cell lines, In silico design, linear discriminant analysis, mt-QSAR, quantitative contributionsAutores:Alejandro Speck-Planche, Kleandrova V.V., Luan F., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusA TOPological Sub-structural Molecular Design (TOPS-MODE)-QSAR approach for modeling the antiproliferative activity against murine leukemia tumor cell line (L1210)
ArticleAbstract: Lately, Quantitative Structure-Activity Relationship (QSAR) studies have been afar used to pbkp_rediPalabras claves:anticancer activity, Indolcarbazole, Leukemia antitumor agents, RebeccamycinAutores:García-Mera X., Molina-Ruiz R., Natalia Dias Soeiro Cordeiro M., Perez González M., Rodríguez-Borges J.E., Saíz-Urra L., Yunierkis Perez-CastilloFuentes:googlescopusApplication of the replacement method as a novel variable selection strategy in QSAR. 1. Carcinogenic potential
ArticleAbstract: The carcinogenic potency (TD50) of a set of 62 nitrosocompounds is pbkp_redicted, applying the QSARPalabras claves:Carcinogenic potency, LOO and LGO cross-validation, Nitrosocompounds, Orthogonalization, Replacement method, Variable selectionAutores:Castro E.A., Morales-Helguera A., Natalia Dias Soeiro Cordeiro M., Pablo R. Duchowicz, Perez González M., Pérez M.A.C.Fuentes:scopusApplication of the replacement method as novel variable selection in QSPR. 2. Soil sorption coefficients
ArticleAbstract: We pbkp_redict the soil sorption coefficients of 163 non-ionic organic pesticides performing a QSPRPalabras claves:Genetic Algorithms, K OC, Organic pesticide, QSPR Theory, Replacement methodAutores:Castro E.A., Morales-Helguera A., Natalia Dias Soeiro Cordeiro M., Pablo R. Duchowicz, Perez González M.Fuentes:scopusDesirability-based methods of multiobjective optimization and ranking for global QSAR studies. Filtering safe and potent drug candidates from combinatorial libraries
ArticleAbstract: Up to now, very few applications of multiobjective optimization (MOOP) techniques to quantitative stPalabras claves:Autores:Borges F., Cagide Fajin J.L., Cañizares-Carmenate Y., Dominguez E.R., Maykel Cruz-Monteagudo, Molina-Ruiz R., Morell Pérez C., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusDesirability-based multi-objective QSAR in drug discovery
ReviewAbstract: The adjustment of multiple criteria in hit-to-lead identification and lead optimization is a major aPalabras claves:Desirability theory, Drug Discovery, MOOP-DESIRE methodology, Multi-objective QSARAutores:Borges F., Dominguez E.R., Eduardo Tejera, Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusDesirability-based multiobjective optimization for global QSAR studies: Application to the design of novel NSAIDs with improved analgesic, antiinflammatory, and ulcerogenic profiles
ArticleAbstract: Up to now, very few reports have been published concerning the application of multiobjective optimizPalabras claves:chemoinformatics, Drug Discovery, Global QSAR, Multiobjective optimization, NSAIDS, Overall desirability function, Ulcerogenic indexAutores:Borges F., Maykel Cruz-Monteagudo, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusFragment-based QSAR model toward the selection of versatile anti-sarcoma leads
ArticleAbstract: A sarcoma is a type of cancer which is originated from the connective tissue cells. With the time, sPalabras claves:Anti-sarcoma activity, Fragments, linear discriminant analysis, Multi-target QSARAutores:Alejandro Speck-Planche, Kleandrova V.V., Luan F., Natalia Dias Soeiro Cordeiro M.Fuentes:scopusEvolution of graph theory-based QSAR methods and their applications to the search for new antibacterial agents
ArticleAbstract: Resistance of bacteria to current antibiotics has increased worldwide, being one of the leading unrePalabras claves:Antibacterial activity, Graph-theoretical approach, Molecular fragment, Moving average approach, Multiplexing QSAR, Nosocomial infection, Topological descriptorAutores:Alejandro Speck-Planche, Natalia Dias Soeiro Cordeiro M.Fuentes:scopusMulti-target QSAR approaches for modeling protein inhibitors. Simultaneous pbkp_rediction of activities against biomacromolecules present in Gram-negative bacteria
ArticleAbstract: Drug discovery is aimed at finding therapeutic agents for the treatment of many diverse diseases andPalabras claves:Amino acid sequence, inhibitor, Molecular fragment, Moving average approach, mt-QSAR, Physicochemical propertiesAutores:Alejandro Speck-Planche, Natalia Dias Soeiro Cordeiro M.Fuentes:scopus