BCL::Conf – Improved Open-Source Knowledge-Based Conformation Sampling using the Crystallographic Open Database

09 April 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


This paper describes recent improvements made to the BCL::Conf rotamer generation algorithm and comparison of its performance against other freely available and commercial conformer generation software. We demonstrate that BCL::Conf, with the use of rotamers derived from the COD, more effectively recovers crystallographic ligand-binding conformations seen in the PDB than other commercial and freely available software. BCL::Conf is now distributed with the COD-derived rotamer library, free for academic use. The BCL can be downloaded at http://meilerlab.org/ bclcommons for Windows, Linux, or Apple operating systems.


Conformer Sampling
Computer-Aided Drug Design
open-source tool
Small Molecule Drug Discovery Drug discovery


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