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STOPLIGHT: A Hit Scoring Calculator

24 August 2023, Version 1
Working Paper
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

We introduce STOPLIGHT, a web portal to assist medicinal chemists in prioritizing hits from screening campaigns and 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. Availability and implementation: STOPLIGHT is freely accessible at https://stoplight.mml.unc.edu/.

Keywords

hit selection
adme
solubility
hit scoring
molecular modeling

Supplementary materials

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Title
STOPLIGHT: A Hit Scoring Calculator
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Version History

Aug 24, 2023 Version 1

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv-2023-8x112
D O I: 10.26434/chemrxiv-2023-8x112 [opens in a new tab]

Funding

National Institutes of Health
U19AI171292, T32GM135122

Author’s competing interest statement

A.T. and E.M. are co-founders of Predictive, LLC, which develops computational methodologies and software for toxicity prediction. All other authors have nothing to declare.

Ethics

The author(s) have declared ethics committee/IRB approval is not relevant to this content

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