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Journal of Computer-Aided Molecular Design

, Volume 18, Issue 1, pp 55–70 | Cite as

Mapping protein pockets through their potential small-molecule binding volumes: QSCD applied to biological protein structures

  • Keith Mason
  • Nehal M. Patel
  • Aric Ledel
  • Ciamac C. Moallemi
  • Edward A. Wintner
Article

Abstract

Previously we demonstrated a method, Quantized Surface Complementarity Diversity (QSCD), of defining molecular diversity by measuring shape and functional complementarity of molecules to a basis set of theoretical target surfaces [Wintner E.A. and Moallemi C.C., J. Med. Chem., 43 (2000) 1993]. In this paper we demonstrate a method of mapping actual protein pockets to the same basis set of theoretical target surfaces, thereby allowing categorization of protein pockets by their properties of shape and functionality. The key step in the mapping is a `dissection' algorithm that breaks any protein pocket into a set of potential small molecule binding volumes. It is these binding volumes that are mapped to the basis set of theoretical target surfaces, thus measuring a protein pocket not as a single surface but as a collection of molecular recognition environments.

cavity detection molecular recognition protein diversity protein pockets QSCD quantized surface complementarity small molecule binding volumes 

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Copyright information

© Kluwer Academic Publishers 2004

Authors and Affiliations

  • Keith Mason
    • 1
  • Nehal M. Patel
    • 1
  • Aric Ledel
    • 1
  • Ciamac C. Moallemi
    • 1
  • Edward A. Wintner
    • 1
  1. 1.NeoGenesis Pharmaceuticals, Inc.CambridgeUSA

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