Applicability Domain of Active Learning in Chemical Probe Identification: Convergence in Learning from Non-Specific Compounds and Decision Rule Clarification

Applicability Domain of Active Learning in Chemical Probe Identification: Convergence in Learning from Non-Specific Compounds and Decision Rule Clarification

Efficient identification of chemical probes for the manipulation and understanding of biological systems demands specificity for target proteins. Computational means to optimize candidate compound selection for experimental selectivity evaluation are being sought. The active learning virtual screeni...

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Bibliographic Details
Main Authors: Ahsan Habib Polash, Takumi Nakano, Shunichi Takeda, J.B. Brown
Format: Article
Language:English
Published: MDPI AG 2019-07-01
Series:Molecules
Subjects:
chemical probes
compound specificity
ligand-target interactions
chemogenomics
active learning
active projection
decision tree
molecular representation
Online Access:https://www.mdpi.com/1420-3049/24/15/2716

Internet

https://www.mdpi.com/1420-3049/24/15/2716

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