Drug Evaluation, Preclinical

Ensemble learning application to discover new trypanothione synthetase inhibitors.

Molecular diversity Jul 15, 2021

Trypanosomatid-caused diseases are among the neglected infectious diseases with the highest disease burden, affecting about 27 million people worldwide and, in particular, socio-economically vulnerable populations. Trypanothione synthetase (TryS) is ...

Machine Learning Algorithms Drug Discovery ROC Curve Humans Enzyme Inhibitors Antiprotozoal Agents Databases, Pharmaceutical Models, Theoretical Amide Synthases Structure-Activity Relationship Metabolic Networks and Pathways Drug Evaluation, Preclinical

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De novo molecular design and generative models.

Drug discovery today Jun 1, 2021

Molecular design strategies are integral to therapeutic progress in drug discovery. Computational approaches for de novo molecular design have been developed over the past three decades and, recently, thanks in part to advances in machine learning (M...

Workflow Drug Evaluation, Preclinical Humans Machine Learning Artificial Intelligence Computer Simulation Drug Design Drug Discovery

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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 Pharmacokinetics Support Vector Machine Machine Learning Models, Statistical Algorithms Bayes Theorem ROC Curve Drug Evaluation, Preclinical

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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...

Supervised Machine Learning Administration, Oral Biological Availability Pharmacokinetics Quantitative Structure-Activity Relationship Computer Simulation Pharmaceutical Preparations Models, Biological Drug Evaluation, Preclinical Humans Machine Learning

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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 ...

Viral Load Antiviral Agents Drug Evaluation, Preclinical Phosphoproteins SARS-CoV-2 Animals Deep Learning Adenosine Monophosphate Coronavirus Nucleocapsid Proteins Drug-Related Side Effects and Adverse Reactions Chlorocebus aethiops Vero Cells Alanine Machine Learning COVID-19

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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 Survival Drug Evaluation, Preclinical Spheroids, Cellular Deep Learning Cell Line, Tumor

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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 ...

Mitogen-Activated Protein Kinase Kinases Structure-Activity Relationship Plasmodium falciparum Molecular Structure Drug Evaluation, Preclinical Antimalarials Artificial Intelligence Parasitic Sensitivity Tests Dose-Response Relationship, Drug Protozoan Proteins Protein Kinase Inhibitors

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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...

Protein Binding Peptide Library Cell Line Regression Analysis Receptors, G-Protein-Coupled Glucose Drug Evaluation, Preclinical Humans Machine Learning Peptides Insulin Amino Acid Sequence HEK293 Cells Amino Acid Substitution Cloning, Molecular Transforming Growth Factor alpha

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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...

Deep Learning Computer Simulation Humans Drug Evaluation, Preclinical Precision Medicine Computational Biology Drug Synergism Neural Networks, Computer Drug Combinations Drug Discovery Algorithms 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...

SARS-CoV-2 Molecular Docking Simulation Drug Discovery Antiviral Agents Machine Learning Humans Spike Glycoprotein, Coronavirus Angiotensin-Converting Enzyme 2 COVID-19 Neural Networks, Computer Drug Repositioning Databases, Pharmaceutical Algorithms Drug Evaluation, Preclinical COVID-19 Drug Treatment

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AI Medical Compendium Topic

Explore the latest research on artificial intelligence and machine learning in medicine.

Ensemble learning application to discover new trypanothione synthetase inhibitors.

De novo molecular design and generative models.

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

Advances in Predictions of Oral Bioavailability of Candidate Drugs in Man with New Machine Learning Methodology.

Deep Transfer Learning Approach for Automatic Recognition of Drug Toxicity and Inhibition of SARS-CoV-2.

Automated evaluation of tumor spheroid behavior in 3D culture using deep learning-based recognition.

Artificial Intelligence Applied to the Rapid Identification of New Antimalarial Candidates with Dual-Stage Activity.

Screening of a novel free fatty acid receptor 1 (FFAR1) agonist peptide by phage display and machine learning based-amino acid substitution.

TranSynergy: Mechanism-driven interpretable deep neural network for the synergistic prediction and pathway deconvolution of drug combinations.

Predicting Potential SARS-COV-2 Drugs-In Depth Drug Database Screening Using Deep Neural Network Framework SSnet, Classical Virtual Screening and Docking.

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