Exploring differential evolution for inverse QSAR analysis
نویسندگان
چکیده
منابع مشابه
Exploring differential evolution for inverse QSAR analysis
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 me...
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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 me...
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Inverse-QSAR for Inhibitors of Phosphate Cdc25B
Quantitative structure-activity relationships (QSARs) provide a description of the correlation between the structure of a molecule and a specific molecular property of interest. QSARs can be employed to refine the search for molecules matching a desired property in an existing database, but ideally one would like to examine potential compounds outside the database through solving the inverse-QS...
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ژورنال
عنوان ژورنال: F1000Research
سال: 2017
ISSN: 2046-1402
DOI: 10.12688/f1000research.12228.1