STOPLIGHT: A Hit Scoring Calculator

J Chem Inf Model. 2024 Jun 10;64(11):4387-4391. doi: 10.1021/acs.jcim.4c00412. Epub 2024 May 20.

Abstract

We introduce STOPLIGHT, a web portal to assist medicinal chemists in prioritizing hits from screening campaigns and the selection of compounds for optimization. STOPLIGHT incorporates services to assess 6 physiochemical and structural properties, 6 assay liabilities, and 11 pharmacokinetic properties, for any small molecule represented by its SMILES string. We briefly describe each service and illustrate the utility of this portal with a case study. The STOPLIGHT portal provides a user-friendly tool to guide hit selection in early drug discovery campaigns, whereby compounds with unfavorable properties can be quickly recognized and eliminated.

MeSH terms

  • Drug Discovery* / methods
  • Drug Evaluation, Preclinical / methods
  • Internet
  • Small Molecule Libraries / chemistry
  • Software

Substances

  • Small Molecule Libraries