Commercial software systems for diversity analysis

Summary

while many computational chemistry teams in the pharmaceutical industry have developed proprietary software for analyzing the diversity of libraries, many of them have done so using tools supplied by commercial vendors of computational chemistry software. It is often more efficient for a drug company to license (and probably then customize) commercially available software than to employ teams of programmers in-house to generate proprietary software from scratch. This paper discusses some of the best-known commercially available software for selecting diverse sets of starting materials, for building focused or diverse virtual libraries, for studying the structural overlap of databases and for studying the coverage of structural space.

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Correspondence to Wendy A. Warr.

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Warr, W.A. Commercial software systems for diversity analysis. Perspectives in Drug Discovery and Design 7, 115–130 (1996). https://doi.org/10.1007/BF03380184

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Key words

  • chemical libraries
  • combinatorial chemistry
  • molecular diversity
  • software systems