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Issue 6, 2016
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Multi-objective active machine learning rapidly improves structure–activity models and reveals new protein–protein interaction inhibitors

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Abstract

Active machine learning puts artificial intelligence in charge of a sequential, feedback-driven discovery process. We present the application of a multi-objective active learning scheme for identifying small molecules that inhibit the protein–protein interaction between the anti-cancer target CXC chemokine receptor 4 (CXCR4) and its endogenous ligand CXCL-12 (SDF-1). Experimental design by active learning was used to retrieve informative active compounds that continuously improved the adaptive structure–activity model. The balanced character of the compound selection function rapidly delivered new molecular structures with the desired inhibitory activity and at the same time allowed us to focus on informative compounds for model adjustment. The results of our study validate active learning for prospective ligand finding by adaptive, focused screening of large compound repositories and virtual compound libraries.

Graphical abstract: Multi-objective active machine learning rapidly improves structure–activity models and reveals new protein–protein interaction inhibitors

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Supplementary files

Article information


Submitted
09 Nov 2015
Accepted
27 Feb 2016
First published
10 Mar 2016

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2016,7, 3919-3927
Article type
Edge Article

Multi-objective active machine learning rapidly improves structure–activity models and reveals new protein–protein interaction inhibitors

D. Reker, P. Schneider and G. Schneider, Chem. Sci., 2016, 7, 3919 DOI: 10.1039/C5SC04272K

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