Combined Ensemble Docking and Machine Learning in Identification of Therapeutic Agents with Potential Inhibitory Effect on Human CES1. [electronic resource]
Producer: 20191230ISSN:- 1420-3049
- Carboxylic Ester Hydrolases -- antagonists & inhibitors
- Drug Discovery
- Enzyme Activation -- drug effects
- Humans
- Machine Learning
- Molecular Docking Simulation
- Molecular Dynamics Simulation
- Protease Inhibitors -- chemistry
- Quantitative Structure-Activity Relationship
- ROC Curve
- Reproducibility of Results
- Small Molecule Libraries
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Publication Type: Journal Article
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