ConfRank: Improving GFN-FF Conformer Ranking with Pairwise Training

Conformer ranking is a crucial task for drug discovery, with methods for generating conformers often based on molecular (meta)­dynamics or sophisticated sampling techniques. These methods are constrained by the underlying force computation regarding runtime and energy ranking accuracy, limiting thei...

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Veröffentlicht in:	Journal of chemical information and modeling 2024-12, Vol.64 (23), p.8909-8925
Hauptverfasser:	Hölzer, Christian, Oerder, Rick, Grimme, Stefan, Hamaekers, Jan
Format:	Artikel
Sprache:	eng
Schlagworte:	Computational Chemistry Correlation coefficients Datasets Drug Discovery - methods Effectiveness Machine Learning Molecular Conformation Molecular Dynamics Simulation Molecular structure Organic compounds Ranking Run time (computers) Sampling methods Vancomycin
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