Article

AutoGraph: Autonomous Graph Based Clustering of Small-Molecule Conformations

2020-12-29

Abstract excerpt

While accurately modeling the conformational ensemble is required for predicting properties of flexible molecules, the optimal method of obtaining the conformational ensemble seems as varied as their applications. Ensemble structures have been modeled by generation, refinement, and clustering of conformations with a sufficient number of samples. We present a conformational clustering algorithm intended to auto...

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Literature Corpus work: 208f8b4f-ce7f-5fd3-a9b0-30309317849d
DOI: 10.26434/chemrxiv.13491543.v1

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