Computer-based de novo design of drug-like molecules

Nat Rev Drug Discov. 2005 Aug;4(8):649-63. doi: 10.1038/nrd1799.


Ever since the first automated de novo design techniques were conceived only 15 years ago, the computer-based design of hit and lead structure candidates has emerged as a complementary approach to high-throughput screening. Although many challenges remain, de novo design supports drug discovery projects by generating novel pharmaceutically active agents with desired properties in a cost- and time-efficient manner. In this review, we outline the various design concepts and highlight current developments in computer-based de novo design.

Publication types

  • Research Support, Non-U.S. Gov't
  • Review

MeSH terms

  • Computer-Aided Design / economics
  • Computer-Aided Design / trends*
  • Drug Design*
  • Models, Molecular*
  • Technology, Pharmaceutical / economics
  • Technology, Pharmaceutical / methods