Instructions

1.Purpose: The purpose of the machine learning algorithm is to increase the efficiency of discovering novel NDM-1 inhibitors. In order to do this, Dr. Michael Crowder’s lab created a machine learning algorithm that was trained using over 40,000 compounds thought to be potential NDM-1 inhibitors. Our machine learning algorithm is capable of predicting if a compound of interest is a potential inhibitor of NDM-1.

2. Acknowledgement: Because the prediction value is completely based on a computation model, the prediction value may differ from experimental results. In addition, prior to submission, users are encouraged to search the database (create a clickable link for it) in the website to ensure their compound has not been previously submitted.

3. Information needed for submission: email address, the SMILES format for the compound (the software ChemDraw is able to convert a structure to SMILES format or PubChem lists the SMILES format for compounds), and the compound name (preferred but not required).