AIMC Topic: Molecular Docking Simulation

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Integrated machine learning, molecular docking and 3D-QSAR based approach for identification of potential inhibitors of trypanosomal N-myristoyltransferase.

Molecular bioSystems Nov 15, 2016
N-Myristoyltransferase (NMT) catalyzes the transfer of myristate to the amino-terminal glycine of a subset of proteins, a co-translational modification involved in trafficking substrate proteins to membrane locations, stabilization and protein-protei...
Machine Learning Algorithms Molecular Docking Simulation Protein Binding Workflow Molecular Dynamics Simulation Enzyme Inhibitors Datasets as Topic Catalytic Domain Parasitic Sensitivity Tests Quantitative Structure-Activity Relationship Binding Sites Trypanocidal Agents Acyltransferases
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SAnDReS a Computational Tool for Statistical Analysis of Docking Results and Development of Scoring Functions.

Combinatorial chemistry & high throughput screening Jan 1, 2016
BACKGROUND: Docking allows to predict ligand binding to proteins, since the 3D-structure for the target is available. Several docking studies have been carried out to identify potential ligands for drug targets. Many of these studies resulted in the ...
Machine Learning Molecular Docking Simulation Databases, Protein Data Interpretation, Statistical
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Use of machine learning approaches for novel drug discovery.

Expert opinion on drug discovery Jan 1, 2016
INTRODUCTION: The use of computational tools in the early stages of drug development has increased in recent decades. Machine learning (ML) approaches have been of special interest, since they can be applied in several steps of the drug discovery met...
Humans Neural Networks, Computer Machine Learning Molecular Docking Simulation Drug Design Drug Discovery Support Vector Machine Decision Trees Models, Biological Ligands Binding Sites
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Classification models of HCV NS3 protease inhibitors based on support vector machine (SVM).

Combinatorial chemistry & high throughput screening Jan 1, 2015
Inhibition of the hepatitis C virus (HCV) non-structural protein 3 (NS3) serine protease by molecule inhibitors is an attractive strategy for the treatment of hepatitis C. We built four classification models based on a dataset of 413 HCV NS3 protease...
Humans Molecular Docking Simulation Support Vector Machine Hepacivirus Hepatitis C Quantitative Structure-Activity Relationship Viral Nonstructural Proteins Protease Inhibitors Databases, Pharmaceutical
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