Strategies for compound selection. Academic Article Review uri icon

start page

  • 211

end page

  • 220


  • In-house pharmaceutical collections are no longer sufficient for sampling chemical spaces. As novel bioactive chemotypes are successfully identified by virtual and high -throughput screening, the ability to rapidly sift through large numbers of chemicals prior to acquisition or experiment is required. Strategies for compound selection include some of the following steps: 1.) database assembly ('in silico' inventory); 2a.) structural integrity verification (keep unique structures only); 2b.) limited exploration of alternative chemical representations for the uniques (stereoisomers, tautomers, ionization states); 3.) property and structural filtering (remove unwanted structures); 4.) 3D-structure generation (for virtual screening or 3D-based similarity); 5a.) clustering or statistical design for selection; 5b.) similarity-based selection (if bioactives are known); 5c.) receptor-based selection (if target binding site is known); 6.) add a random subset to the final list.

date/time value

  • 2004

PubMed Identifier

  • 16472248


  • 1


  • 3


  • Cluster Analysis
  • Computer Simulation
  • Databases, Factual
  • Drug Evaluation, Preclinical
  • Medical Informatics
  • Models, Molecular
  • Molecular Conformation
  • Pharmaceutical Preparations
  • Receptors, Drug
  • Structure-Activity Relationship