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Chemometrics and Cheminformatics in Aquatic Toxicology(1)
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scopus(7)
Generative Adversarial Networks (GANs) Based Synthetic Sampling for Predictive 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:scopusComputational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review
ArticleAbstract: Scientific and consumer interest in healthy foods (also known as functional foods), nutraceuticals aPalabras claves:Cosmeceuticals, docking, Health foods, Machine Learning, molecular dynamics, nutraceuticals, QSARAutores:Carpio L.E., Gozalbes R., Ramos F., Sanz Y., Stephen Jones BarigyeFuentes:scopusMachine Learning Approaches in Computational Toxicology Studies
Book PartAbstract: In the present world, the use of computational toxicity assessment techniques is highly encouraged aPalabras claves:Classification, clustering, computational toxicity, Decision Trees, Deep learning, Dimensionality reduction, hierarchical clustering, K-means, K-nearest neighbor, linear discriminant analysis, linear regression, logistic regression, Machine Learning, Naïve Bayes, Neural network, Principal Component Analysis, QSAR, random forest, regression, semi-supervised, Supervised, SUPPORT VECTOR MACHINES, unsupervisedAutores:Ambure P., Gozalbes R., Stephen Jones BarigyeFuentes:scopusPeptiDesCalculator: Software for computation of peptide descriptors. Definition, implementation and case studies for 9 bioactivity endpoints
ArticleAbstract: We present a novel Java-based program denominated PeptiDesCalculator for computing peptide descriptoPalabras claves:Antimicrobial, Machine Learning, peptide, PeptiDesCalculatorAutores:Gómez-Ganau S., Gozalbes R., Serrano-Candelas E., Stephen Jones BarigyeFuentes:scopusExploring antimalarial activity of drugs using weighted atomic vectors and artificial intelligence
ArticleAbstract: Background & objectives: Malaria is a global health issue, causing over two million deaths annually.Palabras claves:Antimalarial compound modelling, Artificial intelligence, Machine Learning, MALARIA, Weighted Atomic VectorsAutores:Garit J., López Y.M., Noel Enrique Rodríguez Maya, Oscar Martínez Santiago, Stephen Jones Barigye, Wilber Figueredo RodríguezFuentes:scopusHalf-life prediction of central nervous system (CNS) small molecules in humans using gradient tree boosting
ArticleAbstract: Aims: To develop a machine learning (ML) model for early-stage prediction of human half-life of oralPalabras claves:CNS small molecules, Drug Discovery, Gradient tree boosting, Human half-life, Machine LearningAutores:Hong Wang, James R. Empfield, Pan Zhang, Stephen Jones Barigye, Steven S. WesolowskiFuentes:scopusExploring blood–brain barrier passage using atomic weighted vector and machine learning
ArticleAbstract: Context: This study investigates the potential of leveraging molecular properties, as determined byPalabras claves:Atomic weighted vectors, blood-brain barrier, Machine LearningAutores:Garit J., Noel Enrique Rodríguez-Maya, Oscar Martínez Santiago, Pablo R. Duchowicz, Paulina Phoobane, Quintana J.M., Rodríguez-González A.Y., Stephen Jones Barigye, Yanaima Jauriga, Yoan Martínez LópezFuentes:scopus