Benchmarking Commercial Conformer Ensemble Generators

Friedrich, NO; Kops, CD; Flachsenberg, F; Sommer, K; Rarey, M; Kirchmair, J

Kirchmair, J (reprint author), Univ Hamburg, Ctr Bioinformat, Bundesstr 43, D-20146 Hamburg, Germany.

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2017; 57 (11): 2719

Abstract

We assess and compare the performance of eight commercial conformer ensemble generators (ConfGen, CorifGenX, cxcalc, iCon, MOE LowModeMD, MOE Stochast......

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