Self-organizing molecular field analysis: A tool for structure-activity studies

Research output: Contribution to journalArticlepeer-review

Authors

Colleges, School and Institutes

External organisations

  • University of Oxford

Abstract

Self-organizing molecular field analysis (SOMFA) is a novel technique for three-dimensional quantitative structure-activity relations (3D-QSAR). It is simple and intuitive in concept and avoids the complex statistical tools and variable selection procedures favored by other methods. Our calculations show the method to be as predictive as the best 3D-QSAR methods available. Importantly, steric and electrostatic maps can be produced to aid the molecular design process by highlighting important molecular features. The simplicity of the technique leaves scope for further development, particularly with regard to handling molecular alignment and conformation selection. Here, the method has been used to predict the corticosteroid- binding globulin binding affinity of the 'benchmark' steroids, expanded from the usual 31 compounds to 43 compounds. Test predictions have also been performed on a set of sulfonamide endothelin inhibitors.

Details

Original languageEnglish
Pages (from-to)573-583
Number of pages11
JournalJournal of Medicinal Chemistry
Volume42
Issue number4
Publication statusPublished - 25 Feb 1999