OBE-DB: A Computational Tool and Web Server for the Prediction of Antiobesity Drugs

Abstract

The huge obesity prevalence and its associated metabolic disorders highlight the urgent need for new therapeutic strategies beyond lifestyle interventions. Despite the availability of novel pharmacological treatments, the search for more effective and safe anti-obesity compounds remains a challenge. Recent advances in high-performance computational drug discovery have enabled the rapid screening and identification of potential anti-obesity compounds. However, these in silico procedures frequently require complex computational knowledge that limits the use of these techniques for most researchers. To address this gap, we have developed OBE-DB, an accessible and user-friendly platform integrating these computational tools that facilitates the prediction of potential anti-obesity molecules through two complementary approaches: (a) shape similarity analysis against a curated database of approved anti-obesity drugs, and (b) inverse virtual screening of user-submitted molecules against a set of therapeutic protein targets linked to obesity. Our results demonstrate that the server effectively screens and ranks compounds with high predicted activity, outperforming conventional in silico techniques in terms of accuracy and usability. This represents a significant advancement by providing researchers with an intuitive tool to accelerate early-stage drug discovery for obesity treatment. The server is freely accessible without registration, providing users with a detailed report via email upon completion of the predictions. This innovative database and web server is accessible online via http://bio-hpc.eu/software/obe-db/.