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 PAPER LINK. 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 [PAPER REF GOES HERE]. Models and code for this webserver can be found here.
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.
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