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Exploring differential evolution for inverse QSAR analysis.

ABSTRACT: Inverse quantitative structure-activity relationship (QSAR) modeling encompasses the generation of compound structures from values of descriptors corresponding to high activity predicted with a given QSAR model. Structure generation proceeds from descriptor coordinates optimized for activity prediction. Herein, we concentrate on the first phase of the inverse QSAR process and introduce a new methodology for coordinate optimization, termed differential evolution (DE), that originated from computer science and engineering. Using simulation and compound activity data, we demonstrate that DE in combination with support vector regression (SVR) yields effective and robust predictions of optimized coordinates satisfying model constraints and requirements. For different compound activity classes, optimized coordinates are obtained that exclusively map to regions of high activity in feature space, represent novel positions for structure generation, and are chemically meaningful.

SUBMITTER: Miyao T

PROVIDER: S-EPMC5580410 | biostudies-literature | 2017

REPOSITORIES: biostudies-literature

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Exploring differential evolution for inverse QSAR analysis.

Miyao Tomoyuki T Funatsu Kimito K Bajorath Jürgen J

F1000Research 20170731

Inverse quantitative structure-activity relationship (QSAR) modeling encompasses the generation of compound structures from values of descriptors corresponding to high activity predicted with a given QSAR model. Structure generation proceeds from descriptor coordinates optimized for activity prediction. Herein, we concentrate on the first phase of the inverse QSAR process and introduce a new methodology for coordinate optimization, termed differential evolution (DE), that originated from compute ...[more]

PMID: 28928936

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Exploring differential evolution for inverse QSAR analysis.

Publications

Exploring differential evolution for inverse QSAR analysis.

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