Bayesian optimization for conformer generation
Computational Chemistry Daily,
jcheminf.biomedcentral.com - Energy difference versus number of rotatable bonds: BOA and uniform random search. The red dotted…
jcheminf.biomedcentral.com - Energy difference versus number of rotatable bonds: BOA and uniform random search. The red dotted…
My paper on Confab has just been published by the Journal of Cheminformatics. Confab is a systematic (and exhaustive…