AIMC Topic: Drug Discovery

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PyRMD: A New Fully Automated AI-Powered Ligand-Based Virtual Screening Tool.

Journal of chemical information and modeling Jul 16, 2021
Artificial intelligence (AI) algorithms are dramatically redefining the current drug discovery landscape by boosting the efficiency of its various steps. Still, their implementation often requires a certain level of expertise in AI paradigms and codi...
Artificial Intelligence Software Algorithms Drug Discovery Ligands
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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 ...
ROC Curve Models, Theoretical Structure-Activity Relationship Machine Learning Algorithms Drug Discovery Antiprotozoal Agents Databases, Pharmaceutical Amide Synthases Metabolic Networks and Pathways Drug Evaluation, Preclinical Enzyme Inhibitors Humans
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MolGpka: A Web Server for Small Molecule p Prediction Using a Graph-Convolutional Neural Network.

Journal of chemical information and modeling Jul 12, 2021
p is an important property in the lead optimization process since the charge state of a molecule in physiologic pH plays a critical role in its biological activity, solubility, membrane permeability, metabolism, and toxicity. Accurate and fast estima...
Computers Humans Neural Networks, Computer Drug Discovery Ligands Machine Learning
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Structure-Based Molecular Generator Combined with Artificial Intelligence and Docking Simulations.

Journal of chemical information and modeling Jul 9, 2021
Recently, molecular generation models based on deep learning have attracted significant attention in drug discovery. However, most existing molecular generation models have serious limitations in the context of drug design wherein they do not suffici...
Neural Networks, Computer Artificial Intelligence Molecular Docking Simulation Drug Design Drug Discovery Proteins
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In silico prediction of chemical-induced hematotoxicity with machine learning and deep learning methods.

Molecular diversity Jul 1, 2021
Chemical-induced hematotoxicity is an important concern in the drug discovery, since it can often be fatal when it happens. It is quite useful for us to give special attention to chemicals which can cause hematotoxicity. In the present study, we focu...
Reproducibility of Results Drug Discovery Deep Learning Humans Machine Learning Algorithms Databases, Chemical Blood Cells Quantitative Structure-Activity Relationship ROC Curve Cheminformatics Models, Molecular Drug-Related Side Effects and Adverse Reactions
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AI-based language models powering drug discovery and development.

Drug discovery today Jun 30, 2021
The discovery and development of new medicines is expensive, time-consuming, and often inefficient, with many failures along the way. Powered by artificial intelligence (AI), language models (LMs) have changed the landscape of natural language proces...
COVID-19 Drug Treatment Humans Pharmacovigilance Artificial Intelligence Drug Discovery SARS-CoV-2 Drug Development Natural Language Processing
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Flexibility in Drug Product Development: A Perspective.

Molecular pharmaceutics Jun 24, 2021
The process of bringing a drug to market involves innumerable decisions to refine a concept into a final product. The final product goes through extensive research and development to meet the target product profile and to obtain a product that is man...
Drug Evaluation Humans Pharmaceutical Preparations Clinical Trials as Topic Chemistry, Pharmaceutical Artificial Intelligence Drug Design Drug Discovery
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An Updated Review of Computer-Aided Drug Design and Its Application to COVID-19.

BioMed research international Jun 24, 2021
The recent outbreak of the deadly coronavirus disease 19 (COVID-19) pandemic poses serious health concerns around the world. The lack of approved drugs or vaccines continues to be a challenge and further necessitates the discovery of new therapeutic ...
Antiviral Agents Molecular Docking Simulation Humans Molecular Dynamics Simulation Drug Design Artificial Intelligence COVID-19 Drug Treatment Drug Discovery SARS-CoV-2
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A multi-conformational virtual screening approach based on machine learning targeting PI3Kγ.

Molecular diversity Jun 23, 2021
Nowadays, more and more attention has been attracted to develop selective PI3Kγ inhibitors, but the unique structural features of PI3Kγ protein make it a very big challenge. In the present study, a virtual screening strategy based on machine learning...
Structure-Activity Relationship Models, Molecular Molecular Structure Molecular Dynamics Simulation Ligands Molecular Conformation Class Ib Phosphatidylinositol 3-Kinase Drug Discovery ROC Curve Protein Binding Binding Sites Phosphoinositide-3 Kinase Inhibitors Databases, Pharmaceutical Machine Learning Molecular Docking Simulation
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Discovery of novel DGAT1 inhibitors by combination of machine learning methods, pharmacophore model and 3D-QSAR model.

Molecular diversity Jun 23, 2021
DGAT1 plays a crucial controlling role in triglyceride biosynthetic pathways, which makes it an attractive therapeutic target for obesity. Thus, development of DGAT1 inhibitors with novel chemical scaffolds is desired and important in the drug discov...
Quantitative Structure-Activity Relationship Diacylglycerol O-Acyltransferase Cheminformatics Algorithms Molecular Dynamics Simulation Humans Reproducibility of Results Enzyme Inhibitors Machine Learning Models, Molecular Molecular Docking Simulation Drug Discovery Databases, Chemical Molecular Structure ROC Curve
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