A chemoinformatics approach to the discovery of lead-like molecules from marine and microbial sources en route to antitumor and antibiotic drugs

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22 Citations (Scopus)

Abstract

The comprehensive information of small molecules and their biological activities in the PubChem database allows chemoinformatic researchers to access and make use of large-scale biological activity data to improve the precision of drug profiling. A Quantitative Structure-Activity Relationship approach, for classification, was used for the prediction of active/inactive compounds relatively to overall biological activity, antitumor and antibiotic activities using a data set of 1804 compounds from PubChem. Using the best classification models for antibiotic and antitumor activities a data set of marine and microbial natural products from the AntiMarin database were screened - 57 and 16 new lead compounds for antibiotic and antitumor drug design were proposed, respectively. All compounds proposed by our approach are classified as non-antibiotic and non-antitumor compounds in the AntiMarin database. Recently several of the lead-like compounds proposed by us were reported as being active in the literature.

Original languageEnglish
Pages (from-to)757-778
Number of pages22
JournalMarine Drugs
Volume12
Issue number2
DOIs
Publication statusPublished - Feb 2014

Keywords

  • Antibiotic
  • Antitumor
  • Drug discovery
  • Marine natural products
  • Microbial natural products
  • Quantitative structure-activity relationships (QSAR)

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