Improving the hit-to-lead process: data-driven assessment of drug-like and lead-like screening hits

Drug Discov Today. 2006 Feb;11(3-4):175-80. doi: 10.1016/S1359-6446(05)03700-1.

Abstract

Drug-like and lead-like hits derived from HTS campaigns provide good starting points for lead optimization. However, too strong emphasis on potency as hit-selection parameter might hamper the success of such projects. A detailed absorption, distribution, metabolism, excretion and toxicology (ADME-Tox) profiling is needed to help identify hits with a minimum number of (known) liabilities. This is particularly true for drug-like hits. Herein, we describe how to break down large numbers of screening hits and we provide a comprehensive overview of the strengths and weaknesses for each structural class. The overall profile (e.g. ligand efficiency, selectivity and ADME-Tox) is the distinctive feature that will define the priority for follow-up.

Publication types

  • Review

MeSH terms

  • Administration, Oral
  • Drug Design*
  • Pharmacokinetics
  • Toxicology