LiabilityPredictor: an assay liability calculator

This is an online web portal to estimate whether a given compound might be a liability for a given assay as described 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. By default, all models for all endpoints will be run. You can choose to turn off certain endpoints in the options' sidebar. Fragment contribution maps are generated with RDKit. To turn on the maps, check the "Display contribution maps" in the options' sidebar. It defaults to off because the maps will increase the runtime significantly, so if using please be patient

Please cite our paper.

Vinicius M. Alves, Adam Yasgar, James Wellnitz, Ganesha Rai, Marielle Rath, Rodolpho C. Braga, Stephen J. Capuzzi, Anton Simeonov, Eugene N. Muratov, Alexey V. Zakharov, and Alexander Tropsha Journal of Medicinal Chemistry 2023 66 (18), 12828-12839 DOI: 10.1021/acs.jmedchem.3c00482

Models and code for this webserver can be found here.

You can also generate a CSV of the results by entering compounds below, seperated by commas or new lines. fragment contribution maps will not be generated for CSV. Large numbers of SMILES and models wil take a long time to process, be patient. It is recommended that is number of SMILES * number of model is > 100 to instead use the local standalone calculator instead of this webserver.

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

Sorry, csv generation will not work on safari, use chrome, edge or firefox

Developed by James Wellnitz of the MML @ UNC

Supported by the NIH National Institute of General Medical Sciences of the National Institutes of Health under Award Numbers R01GM140154 and 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.