Kinome‐Wide Profiling Prediction of Small Molecules

Extensive kinase profiling data, covering more than half of the human kinome, are available nowadays and allow the construction of activity prediction models of high practical utility. Proteochemometric (PCM) approaches use compound and protein descriptors, which enables the extrapolation of bioacti...

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Bibliographic Details
Published in:ChemMedChem 2018-03, Vol.13 (6), p.495-499
Main Authors: Sorgenfrei, Frieda A., Fulle, Simone, Merget, Benjamin
Format: Article
Language:English
Subjects:
Binding sites
Biological activity
Humans
Kinases
machine learning
Mathematical models
Mutation
PCM
Prediction models
Protein Kinase Inhibitors - chemistry
Protein Kinase Inhibitors - pharmacology
Protein Kinases - metabolism
proteochemometrics
QSAR
Quantitative Structure-Activity Relationship
random forest
Small Molecule Libraries - chemistry
Small Molecule Libraries - pharmacology
Structure-activity relationships
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