Frontiers in Drug Design and Discovery

Volume: 4

Indexed in: Scopus, EMBASE, EBSCO, Ulrich's Periodicals Directory.

Frontiers in Drug Design and Discovery is a book series devoted to publishing the latest and the most important advances in drug design and discovery. Eminent scientists write contributions on all ...
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Computational Intelligence Methods for ADMET Prediction

Pp. 351-377 (27)

DOI: 10.2174/978160805202810904010351

Author(s): David Hecht, Gary B. Fogel


Quantitative structure-property relationship (QSPR) models have proven to be an effective approach for increasing the efficiency of small molecule drug discovery and development processes. Despite their importance to drug discovery, difficulties remain in the appropriate selection and weighting of descriptors, determination of appropriate descriptor combinations, and optimization strategies that can increase the value of QSPR models. Here we review the utility of some of the more popular applications of computational intelligence to QSPR modeling including: artificial neural networks, fuzzy logic, and evolutionary computing.


Computational intelligence, evolutionary algorithms, artificial neural networks, fuzzy logic, machine learning, support vector machines, QSPR, ADME-tox, high-throughput screening, virtual screening