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A novel in silico approach to drug discovery via computational intelligence

Journal of Chemical Information and Modeling, ISSN: 1549-960X, Vol: 49, Issue: 4, Page: 1105-1121
2009
  • 25
    Citations
  • 0
    Usage
  • 79
    Captures
  • 1
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    25
  • Captures
    79
  • Mentions
    1
    • References
      1
      • Wikipedia
        1

Article Description

A computational intelligence drug discovery platform is introduced as an innovative technology designed to accelerate high-throughput drug screening for generalized protein-targeted drug discovery. This technology results in collections of novel small molecule compounds that bind to protein targets as well as details on predicted binding modes and molecular interactions. The approach was tested on dihydrofolate reductase (DHFR) for novel antimalarial drug discovery; however, the methods developed can be applied broadly in early stage drug discovery and development. For this purpose, an initial fragment library was denned, and an automated fragment assembly algorithm was generated. These were combined with a computational intelligence screening tool for prescreening of compounds relative to DHFR inhibition. The entire method was assayed relative to spaces of known DHFR inhibitors and with chemical feasibility in mind, leading to experimental validation in future studies. © 2009 American Chemical Society.

Bibliographic Details

Hecht, David; Fogel, Gary B

American Chemical Society (ACS)

Chemistry; Chemical Engineering; Computer Science; Social Sciences

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