AIMC Topic: Drug Evaluation, Preclinical

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WDL-RF: predicting bioactivities of ligand molecules acting with G protein-coupled receptors by combining weighted deep learning and random forest.

Bioinformatics (Oxford, England) Jul 1, 2018
MOTIVATION: Precise assessment of ligand bioactivities (including IC50, EC50, Ki, Kd, etc.) is essential for virtual screening and lead compound identification. However, not all ligands have experimentally determined activities. In particular, many G...
Humans Animals Drug Discovery Receptors, G-Protein-Coupled Drug Evaluation, Preclinical Ligands Deep Learning Computational Biology
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Computational Identification of Chemical Compounds with Potential Activity against Leishmania amazonensis using Nonlinear Machine Learning Techniques.

Current topics in medicinal chemistry Jan 1, 2018
Leishmaniasis is a poverty-related disease endemic in 98 countries worldwide, with morbidity and mortality increasing daily. All currently used first-line and second-line drugs for the treatment of leishmaniasis exhibit several drawbacks including to...
Parasitic Sensitivity Tests Software Leishmania Drug Evaluation, Preclinical Models, Molecular Antiprotozoal Agents Machine Learning
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Machine-Learning Prediction of Drug-Induced Cardiac Arrhythmia: Analysis of Gene Expression and Clustering.

Critical reviews in biomedical engineering Jan 1, 2018
A marked delay in the electrical repolarization of heart ventricles is characterized by prolongation of the Q-T wave (QT) interval on a surface electrocardiogram. Such a delay can lead to potentially life-threatening cardiac arrhythmia (torsades de p...
Rats Electrocardiography Gene Expression Regulation Humans Clinical Trials as Topic Cluster Analysis Signal Processing, Computer-Assisted Gene Expression Profiling Torsades de Pointes Support Vector Machine Reproducibility of Results Heart Ventricles Male Mice False Positive Reactions Heart Arrhythmias, Cardiac Sensitivity and Specificity Machine Learning Drug Design Drug Evaluation, Preclinical MAP Kinase Signaling System Animals Female
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Machine Learning-based Virtual Screening and Its Applications to Alzheimer's Drug Discovery: A Review.

Current pharmaceutical design Jan 1, 2018
BACKGROUND: Virtual Screening (VS) has emerged as an important tool in the drug development process, as it conducts efficient in silico searches over millions of compounds, ultimately increasing yields of potential drug leads. As a subset of Artifici...
Drug Evaluation, Preclinical Alzheimer Disease Humans Neuroprotective Agents Bayes Theorem Machine Learning Drug Discovery
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[Machine Learning-based Prediction of Seizure-inducing Action as an Adverse Drug Effect].

Yakugaku zasshi : Journal of the Pharmaceutical Society of Japan Jan 1, 2018
　During the preclinical research period of drug development, animal testing is widely used to help screen out a drug's dangerous side effects. However, it remains difficult to predict side effects within the central nervous system. Here, we introduce...
Mice Seizures Drug Evaluation, Preclinical Animals Drug Discovery Theophylline Enoxacin Strychnine Drug-Related Side Effects and Adverse Reactions Diphenhydramine Machine Learning Forecasting Humans
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[Challenges to Improve the Prediction Accuracy of the Non-clinical Tests for Human CNS Adverse Effects: Potentials of Artificial Intelligence and Human ESC/iPSC-derived Neurons].

Yakugaku zasshi : Journal of the Pharmaceutical Society of Japan Jan 1, 2018
Induced Pluripotent Stem Cells Drug Evaluation, Preclinical Human Embryonic Stem Cells Neurons Drug Discovery Neuroimaging Central Nervous System Agents Humans Cell Differentiation Animal Testing Alternatives Artificial Intelligence
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Optimized Virtual Screening Workflow: Towards Target-Based Polynomial Scoring Functions for HIV-1 Protease.

Combinatorial chemistry & high throughput screening Jan 1, 2017
BACKGROUND: One key step in the development of inhibitors for an enzyme is the application of computational methodologies to predict protein-ligand interactions. The abundance of structural and ligand-binding information for HIV-1 protease opens up t...
HIV Protease Drug Evaluation, Preclinical Machine Learning HIV Protease Inhibitors Ligands Molecular Docking Simulation
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