AIMC Topic: Drug Evaluation, Preclinical

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In silico screening of ssDNA aptamer against Escherichia coli O157:H7: A machine learning and the Pseudo K-tuple nucleotide composition based approach.

Computational biology and chemistry Aug 27, 2021
This study was planned to in silico screening of ssDNA aptamer against Escherichia coli O157:H7 by combination of machine learning and the PseKNC approach. For this, firstly a total numbers of 47 validated ssDNA aptamers as well as 498 random DNA seq...
Drug Evaluation, Preclinical DNA, Single-Stranded Thermodynamics Computational Biology Machine Learning Escherichia coli O157 Aptamers, Nucleotide
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Machine Learning-Enabled Pipeline for Large-Scale Virtual Drug Screening.

Journal of chemical information and modeling Aug 17, 2021
Virtual screening is receiving renewed attention in drug discovery, but progress is hampered by challenges on two fronts: handling the ever-increasing sizes of libraries of drug-like compounds and separating true positives from false positives. Here,...
Neural Networks, Computer Machine Learning Molecular Docking Simulation Drug Discovery Drug Evaluation, Preclinical
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LUNAR :Drug Screening for Novel Coronavirus Based on Representation Learning Graph Convolutional Network.

IEEE/ACM transactions on computational biology and bioinformatics Aug 6, 2021
An outbreak of COVID-19 that began in late 2019 was caused by a novel coronavirus(SARS-CoV-2). It has become a global pandemic. As of June 9, 2020, it has infected nearly 7 million people and killed more than 400,000, but there is no specific drug. T...
Neural Networks, Computer Pandemics COVID-19 SARS-CoV-2 Humans COVID-19 Drug Treatment Databases, Pharmaceutical Host Microbial Interactions Drug Repositioning Drug Evaluation, Preclinical Nonlinear Dynamics Antiviral Agents Computational Biology Drug Development
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Deep learning detects cardiotoxicity in a high-content screen with induced pluripotent stem cell-derived cardiomyocytes.

eLife Aug 2, 2021
Drug-induced cardiotoxicity and hepatotoxicity are major causes of drug attrition. To decrease late-stage drug attrition, pharmaceutical and biotechnology industries need to establish biologically relevant models that use phenotypic screening to dete...
Drug Evaluation, Preclinical Myocytes, Cardiac Cardiotoxicity Induced Pluripotent Stem Cells Deep Learning Heart
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Support Vector Machine as a Supervised Learning for the Prioritization of Novel Potential SARS-CoV-2 Main Protease Inhibitors.

International journal of molecular sciences Jul 19, 2021
In the last year, the COVID-19 pandemic has highly affected the lifestyle of the world population, encouraging the scientific community towards a great effort on studying the infection molecular mechanisms. Several vaccine formulations are nowadays a...
Coronavirus Protease Inhibitors Viral Proteases Viral Nonstructural Proteins Small Molecule Libraries Databases, Pharmaceutical Drug Evaluation, Preclinical Supervised Machine Learning COVID-19 Drug Treatment Pandemics COVID-19 SARS-CoV-2 Support Vector Machine Molecular Dynamics Simulation Molecular Docking Simulation Antiviral Agents Humans
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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 ...
Drug Evaluation, Preclinical Enzyme Inhibitors Antiprotozoal Agents Models, Theoretical Structure-Activity Relationship Metabolic Networks and Pathways Databases, Pharmaceutical Amide Synthases Humans Drug Discovery ROC Curve Machine Learning Algorithms
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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...
Artificial Intelligence Machine Learning Humans Workflow Drug Evaluation, Preclinical 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...
Models, Statistical Bayes Theorem Drug Evaluation, Preclinical Pharmacokinetics Algorithms Humans ROC Curve Support Vector Machine Neural Networks, Computer Machine Learning
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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 Pharmaceutical Preparations Humans Pharmacokinetics Administration, Oral Machine Learning Models, Biological Quantitative Structure-Activity Relationship Biological Availability Computer Simulation Drug Evaluation, Preclinical
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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 Machine Learning Vero Cells Antiviral Agents COVID-19 Alanine SARS-CoV-2 Drug Evaluation, Preclinical Adenosine Monophosphate Phosphoproteins Animals Coronavirus Nucleocapsid Proteins Drug-Related Side Effects and Adverse Reactions Deep Learning Chlorocebus aethiops
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