STOPLIGHT: A Hit Scoring Calculator.

James Wellnitz Holli-Joi SullivanMohammad Anwar HossainMarielle RathColton FoxKonstantin I PopovTimothy M Willson Eugene N Muratov Alexander Trospsha

Published in: Journal of chemical information and modeling (2024)

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.

Keyphrases

drug discovery
small molecule
healthcare
mental health
primary care
high throughput
protein protein