STOPLIGHT: A Hit Scoring Calculator

This is an online web portal to score and predict compound properties for use in filtering small chemical datasets for drug-likeness, as outlined in our paper. To use, enter SMILE in the box below, or draw a compound and hit load SMILES, then click "Get Properties". Results will appear below. You can choose the desired properties below in the option sidebar. You can find an offline program for STOPLIGHT here.

To see a description of how stoplight works and calculates it scores:   

Please note that this calculator works best when used to score and rank enriched small libraries. Using it to pre-screen very large virtual libraries can result in a large number of false negatives. While this website does not collect or save data on SMILES strings, we advise against its use for proprietary compounds. Please contact alex_tropsha@unc.edu with questions.

You can also generate a CSV of the results by entering the compounds below, separated by commas or new lines. If number of SMILES > 1000 use the local standalone calculator instead of this webserver.

When uploading a SMILES file, make sure smiles are newline separated (for example, a csv with one column and each row is a SMILES). Uploaded files will autopopulate the text area, wait to generate csv until you see them in the box.

CSV generation does not work on Safari; Use Chrome, Edge or Firefox

Model Options

Built by James Wellnitz of the MML @ UNC

If you are interested in helping make Stoplight better, please reach out to James Wellnitz

Supported by the National Institute of General Medical Sciences of the National Institutes of Health under Award Number T32GM135122 and National Institute of Allergy and Infectious Diseases of the National Institutes of Health under Award Number U19AI171292. The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institutes of Health

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