A Discussion of Various Computational Methods for Drug Design

  • Richard A. Lewis
  • Elaine C. Meng
Part of the Topics in Molecular and Structural Biology book series (TMSB)


Our understanding of the specificity of biological function is based on the principles of molecular recognition.1 The binding and actions of a drug are controlled by the patterns of molecular fields found in the vicinity of the contact surface of the receptor. The goal of drug design is to rationalize observations of the patterns of structure-activity relationships and of ligand-receptor interactions, and to use this knowledge to design novel ligands. Computational methods now play a crucial role in the process of drug design. This review will concentrate on two main topics: the construction of pharmacophoric models (building on structure-activity relationships) and the generation of lead compounds from models of the target receptor site (building on ligand-receptor interactions). There have been significant advances in both areas over the past few years, and it is now timely to examine the progress that has been made, and to look to the future.


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© J. G. Vinter and M. Gardner 1994

Authors and Affiliations

  • Richard A. Lewis
  • Elaine C. Meng

There are no affiliations available

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