Welcome to Bioactive Conformational Ensemble

Bioactive Conformational Ensemble (BCE) is a platform designed to efficiently generate bioactive conformers and speed up the drug discovery process. The server incorporates powerful methods of conformational analysis that enable the prediction of bioactive conformers for known and novel drugs.

Drug discovery and development is challenging, time consuming and expensive. Computer-aided drug design (CADD) can be used to increase the efficiency of the drug discovery process. One fundamental goal in drug design is to predict whether a given molecule will bind to a target and with which conformation.

What is a bioactive conformation? It is a conformation a molecule must adopt to be recognized by a receptor and produce a biological response. Predicting that conformations for flexible small molecules is a challenging question in drug design.

Here we present the Bioactive Conformational Ensemble, a comprehensive platform including a database system and an analysis section, aimed to generate bioactive conformers. We used a powerful multilevel strategy that combines low-level (LL) method for sampling the conformational minima and high-level (HL) ab-initio calculations for estimating their relative stability.

Bioactive Conformational Ensemble helps you to increase the success of your conformational search of drug-like compounds in solution and speed-up drug discovery process.