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SYNOPSIS: SYNthesize and OPtimize System in Silico.

H Maarten Vinkers1, Marc R de Jonge, Frederik F D Daeyaert

  • 1Center for Molecular Design, Janssen Pharmaceutica N.V., Antwerpsesteenweg 37, B-2350 Vosselaar, Belgium. mvinkers@janbe.jnj.com

Journal of Medicinal Chemistry
|June 13, 2003
PubMed
Summary
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SYNOPSIS designs novel, synthetically accessible molecules. The program generated 18 compounds, with 10 showing in vitro HIV inhibitory activity, demonstrating its potential in drug discovery.

Area of Science:

  • Computational Chemistry
  • Medicinal Chemistry
  • Drug Discovery

Background:

  • De novo molecular design requires consideration of synthetic accessibility.
  • Optimizing molecules for specific properties necessitates guided design approaches.

Purpose of the Study:

  • To introduce SYNOPSIS, a de novo molecular design program incorporating synthetic route simulation.
  • To demonstrate SYNOPSIS's capability in generating molecules with desired properties and potential therapeutic applications.

Main Methods:

  • SYNOPSIS simulates organic synthesis steps from a database of available molecules.
  • A fitness function guides the design process toward optimal property values.
  • The program was applied to design molecules with strong electric dipole moments and high-affinity ligands for a viral enzyme.

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Main Results:

  • SYNOPSIS designed 28 novel compounds.
  • 18 of the designed compounds were synthesized and tested.
  • 10 synthesized compounds exhibited in vitro HIV inhibitory activity.

Conclusions:

  • SYNOPSIS successfully generates synthetically accessible novel molecules.
  • The program demonstrates efficacy in designing compounds with specific properties, including potential HIV inhibitors.