Training based on ligand efficiency improves prediction of bioactivities of ligands and drug target proteins in a machine learning approach.

Sugaya, Nobuyoshi

Training based on ligand efficiency improves prediction of bioactivities of ligands and drug target proteins in a machine learning approach. [electronic resource] - Journal of chemical information and modeling Oct 2013 - 2525-37 p. digital

Publication Type: Journal Article

1549-960X

10.1021/ci400240u doi


Area Under Curve
Artificial Intelligence
Data Mining
Databases, Chemical
Databases, Pharmaceutical
Drug Discovery
Humans
Inhibitory Concentration 50
Ligands
Principal Component Analysis
Protein Kinases--chemistry
Receptors, G-Protein-Coupled--agonists
Sensitivity and Specificity
Small Molecule Libraries--chemistry
Support Vector Machine