Knowledge-based approaches in the design and selection of compound libraries for drug discovery

Vellarkad N. Viswanadhan, Chenera Balan, Christopher Hulme, Janet C. Cheetham, Yaxiong Sun

Research output: Contribution to journalReview articlepeer-review

41 Scopus citations


In the past decade, the pharmaceutical industry has realized the increasing significance of impacting the early phase hit-to-lead development in the drug discovery process. In particular, knowledge-based approaches emerged and evolved to address a multitude of issues such as absorption, distribution, metabolism and excretion (ADME), potency, toxicity and overall drugability. Each of these approaches seeks to bring together all relevant pieces of information and create a knowledge-oriented process to deploy such information in drug discovery. This review focuses on work relating to drugability, which aims at obtaining hits (or leads) that have enhanced likelihoods of leading to successful clinical candidates by medicinal chemistry efforts. The period covered in this review is from 1997 (since the publication of Lipinski's rule of 5) to March 2002.

Original languageEnglish (US)
Pages (from-to)400-406
Number of pages7
JournalCurrent Opinion in Drug Discovery and Development
Issue number3
StatePublished - May 2002


  • ADME
  • Drug properties
  • Drug-likeness
  • Drugability
  • Knowledge-based approaches
  • Library design
  • Oral absorption

ASJC Scopus subject areas

  • Pharmacology
  • Drug Discovery


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