RS-WebPredictor

RS-WebPredictor is a server that quickly predicts the specific sites of metabolism for drug-like molecules that are influenced by cytochrome P450 isozymes. It is the first freely-available server to predict the regioselectivity of the 2C9, 2D6, 3A4, 1A2, 2A6, 2B6, 2C8, 2C19, and 2E1 isozymes. This server is ideal for high-throughput lead optimization projects, with an average execution time of two seconds for molecule encoding and one second for model application.

Topic

Drug development;Drug metabolism;Protein targeting and localisation

Detail

  • Operation: Metabolic network modelling;Protein feature detection

  • Software interface: Web user interface

  • Language: -

  • License: -

  • Cost: Free

  • Version name: -

  • Credit: National Institutes of Health (NIH), ONR, Lhasa Ltd, the Patholology and Immunology Department at Washington University, GlaxoSmithKline.

  • Input: -

  • Output: -

  • Contact: Curt M Breneman brenec@rpi.edu

  • Collection: -

  • Maturity: -

Publications

  • RS-WebPredictor: a server for predicting CYP-mediated sites of metabolism on drug-like molecules.
  • Zaretzki J, et al. RS-WebPredictor: a server for predicting CYP-mediated sites of metabolism on drug-like molecules. RS-WebPredictor: a server for predicting CYP-mediated sites of metabolism on drug-like molecules. 2013; 29:497-8. doi: 10.1093/bioinformatics/bts705
  • https://doi.org/10.1093/BIOINFORMATICS/BTS705
  • PMID: 23242264
  • PMC: PMC3570214

Download and documentation

    Currently not available or not maintained.

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