BCL::Conf: Improved Open-Source Knowledge-Based Conformation Sampling Using the Crystallography Open Database.

Jeffrey L. Mendenhall,Benjamin P. Brown,Sandeepkumar Kothiwale,Jens Meiler

BCL::Conf: Improved Open-Source Knowledge-Based Conformation Sampling Using the Crystallography Open Database.

2021

Jeffrey L. Mendenhall
Benjamin P. Brown
Sandeepkumar Kothiwale
Jens Meiler

We previously described BCL::Conf, a knowledge-based conformation sampling algorithm utilizing a small molecule fragment rotamer library derived from the Cambridge Structural Database (CSD, license...

Keywords:

Crystallography Open Database
Algorithm
open source
Sampling (statistics)
Computer science

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