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ACS Omega(1)
Current Drug Metabolism(1)
Current Topics in Medicinal Chemistry(1)
Journal of Chemical Information and Modeling(1)
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Matrix trace operators: From spectral moments of molecular graphs and complex networks to perturbations in synthetic reactions, micelle nanoparticles, and drug ADME processes
ArticleAbstract: The study of quantitative structure-property relationships (QSPR) is important to study complex netwPalabras claves:Carbolithiations, Complex network, Drug ADME process, Markov chain, Organic synthesis, QSPR/QSAR model, Self-aggregation of drug micelle nanoparticles, Spectral moments and perturbation theoryAutores:Alejandro Speck-Planche, Arrasate S., González‐díaz H., Juan A.G.S., Lete E., Luan F., Natalia Dias Soeiro Cordeiro M., Ruso J.M., Sotomayor N.Fuentes:scopusPerturbation-theory machine learning (PTML) multilabel model of the CheMBL dataset of preclinical assays for antisarcoma compounds
ArticleAbstract: Sarcomas are a group of malignant neoplasms of connective tissue with a different etiology than carcPalabras claves:Autores:Alejandro Cabrera-Andrade, Andrés López-Cortés, Arrasate S., Eduardo Tejera, González‐díaz H., Munteanu C.R., Sierra A.P., Yunierkis Perez-CastilloFuentes:googlescopusPbkp_rediction of Antileishmanial Compounds: General Model, Preparation, and Evaluation of 2-Acylpyrrole Derivatives
ArticleAbstract: In this work, the SOFT.PTML tool has been used to pre-process a ChEMBL dataset of pre-clinical assayPalabras claves:Autores:Arrasate S., Barbolla I., Bernabé Ortega-Tenezaca, Dea-Ayuela M.A., Fundora-Ortiz B., González‐díaz H., Lete E., Santiago C., Sotomayor N.Fuentes:scopusPtml multi-label algorithms: Models, software, and applications
ReviewAbstract: By combining Machine Learning (ML) methods with Perturbation Theory (PT), it is possi-ble to developPalabras claves:Cheminformatics, Drug Discovery, Large data sets, Machine learning, Multi-target models, perturbation theory, PTMLAutores:Arrasate S., Bediaga H., Bernabé Ortega-Tenezaca, Collados J., González‐díaz H., Madariaga G., Munteanu C.R., Natalia Dias Soeiro Cordeiro M., Quevedo‐tumailli V.Fuentes:scopus