Display Settings:

Format

Send to:

Choose Destination
See comment in PubMed Commons below
J Chem Inf Model. 2008 Jan;48(1):68-74. Epub 2007 Nov 23.

Natural product-likeness score and its application for prioritization of compound libraries.

Author information

  • 1Novartis Institutes for BioMedical Research, CH-4002 Basel, Switzerland. peter.ertl@novartis.com

Abstract

Natural products (NPs) have been optimized in a very long natural selection process for optimal interactions with biological macromolecules. NPs are therefore an excellent source of validated substructures for the design of novel bioactive molecules. Various cheminformatics techniques can provide useful help in analyzing NPs, and the results of such studies may be used with advantage in the drug discovery process. In the present study we describe a method to calculate the natural product-likeness score--a Bayesian measure which allows for the determination of how molecules are similar to the structural space covered by natural products. This score is shown to efficiently separate NPs from synthetic molecules in a cross-validation experiment. Possible applications of the NP-likeness score are discussed and illustrated on several examples including virtual screening, prioritization of compound libraries toward NP-likeness, and design of building blocks for the synthesis of NP-like libraries.

PMID:
18034468
[PubMed - indexed for MEDLINE]
PubMed Commons home

PubMed Commons

0 comments
How to join PubMed Commons

    Supplemental Content

    Full text links

    Icon for American Chemical Society
    Loading ...
    Write to the Help Desk