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.
Click the button below to enter to a demo workspace where a couple of jobs have been already run. As a demo workspace, you only will be able to view these two jobs, but not to launch new ones or remove them. For trying our tool as an anonymous temporary user, please click here. But if you want a persistent user and more disk space, we encourage you to Sign Up to our platform.
BIOACTIVE CONFORMATIONAL ENSEMBLE SERVER AND DATABASE. A PUBLIC FRAMEWORK TO SPEED UP IN SILICO DRUG DISCOVERY
Sanja Zivanovic , Genís Bayarri, Francesco Colizzi, David Moreno, Josep Lluís Gelpí, Robert Soliva, Adam Hospital and Modesto Orozco.
J. Chem. Theory Comput. 2020
Institute for Research in Biomedicine (IRB Barcelona).
The Barcelona Institute of Science and Technology.
Barcelona Supercomputing Center.
Departament de Bioquímica i Biomedicina. Facultat de Biologia. Universitat de Barcelona.