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Molecular Docking Simulation

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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...
Viral Nonstructural Proteins Small Molecule Libraries Databases, Pharmaceutical Coronavirus Protease Inhibitors Viral Proteases Molecular Dynamics Simulation Drug Evaluation, Preclinical Supervised Machine Learning COVID-19 Drug Treatment Molecular Docking Simulation Antiviral Agents Support Vector Machine Humans Pandemics COVID-19 SARS-CoV-2
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Identification of kinase inhibitors that rule out the CYP27B1-mediated activation of vitamin D: an integrated machine learning and structure-based drug designing approach.

Molecular diversity Jul 16, 2021
CYP27B1, a cytochrome P450-containing hydroxylase enzyme, converts vitamin D precursor calcidiol (25-hydroxycholecalciferol) to its active form calcitriol (1α,25(OH)D). Tyrosine kinase inhibitor such as imatinib is reported to interfere with the acti...
Drug Design Protein Binding Support Vector Machine Vitamin D Algorithms Reproducibility of Results Animals Molecular Docking Simulation Molecular Dynamics Simulation Amino Acid Sequence Enzyme Inhibitors Binding Sites 25-Hydroxyvitamin D3 1-alpha-Hydroxylase Structure-Activity Relationship Metabolic Networks and Pathways Models, Molecular Humans Neural Networks, Computer Machine Learning Small Molecule Libraries Databases, Pharmaceutical Phosphotransferases
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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...
Proteins Artificial Intelligence Neural Networks, Computer Molecular Docking Simulation Drug Design Drug Discovery
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Machine learning approach to discovery of small molecules with potential inhibitory action against vasoactive metalloproteases.

Molecular diversity Jul 3, 2021
With the advancement of combinatorial chemistry and big data, drug repositioning has boomed. In this sense, machine learning and artificial intelligence techniques offer a priori information to identify the most promising candidates. In this study, w...
Drug Repositioning Bayes Theorem Quantitative Structure-Activity Relationship Metalloproteases Humans Artificial Intelligence Machine Learning Molecular Docking Simulation
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Synthesis, docking, machine learning and antiproliferative activity of the 6-ferrocene/heterocycle-2-aminopyrimidine and 5-ferrocene-1H-Pyrazole derivatives obtained by microwave-assisted Atwal reaction as potential anticancer agents.

Bioorganic & medicinal chemistry letters Jul 2, 2021
A simple and fast methodology under microwave irradiation for the synthesis of 2-aminopyrimidine and pyrazole derivatives using Atwal reaction is reported. After the optimization of the reaction conditions, eight 2-aminolpyrimidines containing ferroc...
Microwaves Pyrazoles Pyrimidines Metallocenes Drug Screening Assays, Antitumor Structure-Activity Relationship Molecular Structure Ferrous Compounds Humans Machine Learning Molecular Docking Simulation Antineoplastic Agents Cell Line, Tumor Cell Proliferation Dose-Response Relationship, Drug
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Molecular insights on ABL kinase activation using tree-based machine learning models and molecular docking.

Molecular diversity Jun 30, 2021
Abelson kinase (c-Abl) is a non-receptor tyrosine kinase involved in several biological processes essential for cell differentiation, migration, proliferation, and survival. This enzyme's activation might be an alternative strategy for treating disea...
Molecular Docking Simulation Drug Design Protein Binding Molecular Structure Binding Sites Molecular Dynamics Simulation Humans Proto-Oncogene Proteins c-abl Ligands Machine Learning Quantitative Structure-Activity Relationship Protein Kinase Inhibitors
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Predicting aptamer sequences that interact with target proteins using an aptamer-protein interaction classifier and a Monte Carlo tree search approach.

PloS one Jun 25, 2021
Oligonucleotide-based aptamers, which have a three-dimensional structure with a single-stranded fragment, feature various characteristics with respect to size, toxicity, and permeability. Accordingly, aptamers are advantageous in terms of diagnosis a...
Models, Chemical Monte Carlo Method Machine Learning Molecular Docking Simulation Computer Simulation Aptamers, Nucleotide Sequence Analysis, RNA Proteins
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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 ...
Molecular Dynamics Simulation Molecular Docking Simulation Humans COVID-19 Drug Treatment Drug Design Artificial Intelligence Drug Discovery SARS-CoV-2 Antiviral Agents
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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...
Molecular Conformation Binding Sites Phosphoinositide-3 Kinase Inhibitors Databases, Pharmaceutical Class Ib Phosphatidylinositol 3-Kinase Models, Molecular Molecular Structure Molecular Dynamics Simulation Ligands Drug Discovery ROC Curve Protein Binding Structure-Activity Relationship 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...
Humans Machine Learning Algorithms Models, Molecular Reproducibility of Results Databases, Chemical Molecular Structure Molecular Docking Simulation Molecular Dynamics Simulation Quantitative Structure-Activity Relationship Drug Discovery Enzyme Inhibitors Diacylglycerol O-Acyltransferase ROC Curve Cheminformatics
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