AIMC Topic: Drug Evaluation, Preclinical

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Fast screening of covariates in population models empowered by machine learning.

Journal of pharmacokinetics and pharmacodynamics May 21, 2021
One of the objectives of Pharmacometry (PMX) population modeling is the identification of significant and clinically relevant relationships between parameters and covariates. Here, we demonstrate how this complex selection task could benefit from sup...
Humans Neural Networks, Computer Machine Learning Models, Statistical Bayes Theorem Drug Evaluation, Preclinical Pharmacokinetics Algorithms ROC Curve Support Vector Machine
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Advances in Predictions of Oral Bioavailability of Candidate Drugs in Man with New Machine Learning Methodology.

Molecules (Basel, Switzerland) Apr 28, 2021
Oral bioavailability (F) is an essential determinant for the systemic exposure and dosing regimens of drug candidates. F is determined by numerous processes, and computational predictions of human estimates have so far shown limited results. We descr...
Humans Models, Biological Drug Evaluation, Preclinical Supervised Machine Learning Administration, Oral Machine Learning Computer Simulation Pharmaceutical Preparations Biological Availability Pharmacokinetics Quantitative Structure-Activity Relationship
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Deep Transfer Learning Approach for Automatic Recognition of Drug Toxicity and Inhibition of SARS-CoV-2.

Viruses Apr 2, 2021
Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) causes COVID-19 and is responsible for the ongoing pandemic. Screening of potential antiviral drugs against SARS-CoV-2 depend on in vitro experiments, which are based on the quantification ...
Coronavirus Nucleocapsid Proteins Deep Learning Vero Cells Viral Load Machine Learning Drug-Related Side Effects and Adverse Reactions Alanine SARS-CoV-2 Drug Evaluation, Preclinical Antiviral Agents COVID-19 Adenosine Monophosphate Phosphoproteins Chlorocebus aethiops Animals
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Automated evaluation of tumor spheroid behavior in 3D culture using deep learning-based recognition.

Biomaterials Mar 22, 2021
Three-dimensional in vitro tumor models provide more physiologically relevant responses to drugs than 2D models, but the lack of proper evaluation indices and the laborious quantitation of tumor behavior in 3D have limited the use of 3D tumor models ...
Cell Line, Tumor Deep Learning Drug Evaluation, Preclinical Cell Survival Spheroids, Cellular
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Artificial Intelligence Applied to the Rapid Identification of New Antimalarial Candidates with Dual-Stage Activity.

ChemMedChem Mar 16, 2021
Increasing reports of multidrug-resistant malaria parasites urge the discovery of new effective drugs with different chemical scaffolds. Protein kinases play a key role in many cellular processes such as signal transduction and cell division, making ...
Protozoan Proteins Protein Kinase Inhibitors Mitogen-Activated Protein Kinase Kinases Drug Evaluation, Preclinical Antimalarials Parasitic Sensitivity Tests Artificial Intelligence Plasmodium falciparum Molecular Structure Dose-Response Relationship, Drug Structure-Activity Relationship
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Screening of a novel free fatty acid receptor 1 (FFAR1) agonist peptide by phage display and machine learning based-amino acid substitution.

Biochemical and biophysical research communications Mar 9, 2021
Free fatty acid receptor 1 (FFAR1 or GPR40) has attracted attention for the treatment of type 2 diabetes mellitus, and various small-molecule agonists have been developed. However, most FFAR1 agonists as well as endogenous ligands, such as linoleic a...
Amino Acid Substitution Transforming Growth Factor alpha Drug Evaluation, Preclinical Amino Acid Sequence HEK293 Cells Cloning, Molecular Regression Analysis Receptors, G-Protein-Coupled Humans Glucose Machine Learning Peptide Library Peptides Cell Line Insulin Protein Binding
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TranSynergy: Mechanism-driven interpretable deep neural network for the synergistic prediction and pathway deconvolution of drug combinations.

PLoS computational biology Feb 12, 2021
Drug combinations have demonstrated great potential in cancer treatments. They alleviate drug resistance and improve therapeutic efficacy. The fast-growing number of anti-cancer drugs has caused the experimental investigation of all drug combinations...
Drug Synergism Humans Neural Networks, Computer Algorithms Computer Simulation Deep Learning Precision Medicine Drug Combinations Computational Biology Drug Discovery Drug Evaluation, Preclinical Antineoplastic Agents
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Predicting Potential SARS-COV-2 Drugs-In Depth Drug Database Screening Using Deep Neural Network Framework SSnet, Classical Virtual Screening and Docking.

International journal of molecular sciences Feb 4, 2021
Severe Acute Respiratory Syndrome Corona Virus 2 has altered life on a global scale. A concerted effort from research labs around the world resulted in the identification of potential pharmaceutical treatments for CoVID-19 using existing drugs, as we...
Molecular Docking Simulation Drug Discovery Antiviral Agents Drug Evaluation, Preclinical COVID-19 Drug Treatment Spike Glycoprotein, Coronavirus Drug Repositioning Machine Learning COVID-19 Algorithms Angiotensin-Converting Enzyme 2 Humans SARS-CoV-2 Databases, Pharmaceutical Neural Networks, Computer
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Evaluating Deep Learning models for predicting ALK-5 inhibition.

PloS one Jan 28, 2021
Computational methods have been widely used in drug design. The recent developments in machine learning techniques and the ever-growing chemical and biological databases are fertile ground for discoveries in this area. In this study, we evaluated the...
Receptor, Transforming Growth Factor-beta Type I Models, Chemical Humans Drug Evaluation, Preclinical Deep Learning Protein Kinase Inhibitors Computational Biology
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Prediction of pharmacological activities from chemical structures with graph convolutional neural networks.

Scientific reports Jan 12, 2021
Many therapeutic drugs are compounds that can be represented by simple chemical structures, which contain important determinants of affinity at the site of action. Recently, graph convolutional neural network (GCN) models have exhibited excellent res...
Humans Molecular Conformation Amino Acid Sequence Pharmaceutical Preparations Neural Networks, Computer Drug Evaluation, Preclinical Antidepressive Agents Pharmacology Selective Serotonin Reuptake Inhibitors
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