Briand, Eliane <br/><br/>
Combined Ensemble Docking and Machine Learning in Identification of Therapeutic Agents with Potential Inhibitory Effect on Human CES1.  [electronic resource] 

 -  Molecules (Basel, Switzerland)  Jul 2019 
<br/><br/> Publication Type: Journal Article 
<br/><br/><label>ISSN: </label>1420-3049 
<br/><br/><label>Standard No.: </label>10.3390/molecules24152747  doi 
<br/><br/><label>Subjects--Topical Terms: </label><br/>Carboxylic Ester Hydrolases--antagonists & inhibitors<br/>Drug Discovery<br/>Enzyme Activation--drug effects<br/>Humans<br/>Machine Learning<br/>Molecular Docking Simulation<br/>Molecular Dynamics Simulation<br/>Protease Inhibitors--chemistry<br/>Quantitative Structure-Activity Relationship<br/>ROC Curve<br/>Reproducibility of Results<br/>Small Molecule Libraries