HERpred is a Flask framework-based web server that can be used to predict the hepatoenteric recycling (HER) rates of compounds with their structures (represented by SMILES strings) as the input.

HER is a new drug disposition mechanism where intestine is the organ for metabolism and liver is the organ for its recycling, as opposed to EHR, for which liver is the organ for metabolite formation and intestine is the organ for its recycling. Therefore, prediction of drug HER rates can help understand the drug disposition process and assist the experimental design of better agents with enhanced bioavailability and efficacy. This is particularly crucial when considering the drug bioavailability in the colonocytes and fully evaluating its possible negative impact on different microbiota enterocytes. With this platform, we will be able to select and design drugs with consistently high colonocyte exposure without causing systemic toxicities, and avoid the “Bioavailability Penalty” associated with clinical trials in colon disorder treatment and prevention.

There are two ways to provide HERpred with the input data as described below, and a more detailed instruction is linked to the "Help" button above in the submission form.

In the online submission form box of the server, directly input the compound information in the format of compound name and SMILES separated by space, on each line. Examples are provided in the submission form box.
Upload a file containing all compounds in the format as described above. The file should have the extension ".csv". An example file is also provided.

The input should be pretty self-explanatory and straightforward. An error message will show up in the submission form box if something is wrong. Please see Help for more details.

HERpred is free for academic research with a user-friendly interface. Currently, no registration is needed to explore its full functionality. However, commercial users should contact us for agreement and support.

Frequently Asked Questions (FAQ)