Similar articles for PMID: 28967749

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1

Benchmarking Commercial Conformer Ensemble Generators.

Friedrich NO, de Bruyn Kops C, Flachsenberg F, Sommer K, Rarey M, Kirchmair J. Friedrich NO, et al. J Chem Inf Model. 2017 Nov 27;57(11):2719-2728. doi: 10.1021/acs.jcim.7b00505. Epub 2017 Oct 18. J Chem Inf Model. 2017. PMID: 28967749

2

High-Quality Dataset of Protein-Bound Ligand Conformations and Its Application to Benchmarking Conformer Ensemble Generators.

Friedrich NO, Meyder A, de Bruyn Kops C, Sommer K, Flachsenberg F, Rarey M, Kirchmair J. Friedrich NO, et al. J Chem Inf Model. 2017 Mar 27;57(3):529-539. doi: 10.1021/acs.jcim.6b00613. Epub 2017 Feb 16. J Chem Inf Model. 2017. PMID: 28206754

3

Conformator: A Novel Method for the Generation of Conformer Ensembles.

Friedrich NO, Flachsenberg F, Meyder A, Sommer K, Kirchmair J, Rarey M. Friedrich NO, et al. J Chem Inf Model. 2019 Feb 25;59(2):731-742. doi: 10.1021/acs.jcim.8b00704. Epub 2019 Feb 12. J Chem Inf Model. 2019. PMID: 30747530

4

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

Mendenhall J, Brown BP, Kothiwale S, Meiler J. Mendenhall J, et al. J Chem Inf Model. 2021 Jan 25;61(1):189-201. doi: 10.1021/acs.jcim.0c01140. Epub 2020 Dec 22. J Chem Inf Model. 2021. PMID: 33351632 Free PMC article.

5

Freely available conformer generation methods: how good are they?

Ebejer JP, Morris GM, Deane CM. Ebejer JP, et al. J Chem Inf Model. 2012 May 25;52(5):1146-58. doi: 10.1021/ci2004658. Epub 2012 Apr 19. J Chem Inf Model. 2012. PMID: 22482737

6

Dynamic clustering threshold reduces conformer ensemble size while maintaining a biologically relevant ensemble.

Yongye AB, Bender A, Martínez-Mayorga K. Yongye AB, et al. J Comput Aided Mol Des. 2010 Aug;24(8):675-86. doi: 10.1007/s10822-010-9365-1. Epub 2010 May 25. J Comput Aided Mol Des. 2010. PMID: 20499135 Free PMC article.

7

Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation.

Riniker S, Landrum GA. Riniker S, et al. J Chem Inf Model. 2015 Dec 28;55(12):2562-74. doi: 10.1021/acs.jcim.5b00654. Epub 2015 Nov 30. J Chem Inf Model. 2015. PMID: 26575315

8

Tackling the conformational sampling of larger flexible compounds and macrocycles in pharmacology and drug discovery.

Chen IJ, Foloppe N. Chen IJ, et al. Bioorg Med Chem. 2013 Dec 15;21(24):7898-920. doi: 10.1016/j.bmc.2013.10.003. Epub 2013 Oct 16. Bioorg Med Chem. 2013. PMID: 24184215

9

Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database.

Hawkins PC, Skillman AG, Warren GL, Ellingson BA, Stahl MT. Hawkins PC, et al. J Chem Inf Model. 2010 Apr 26;50(4):572-84. doi: 10.1021/ci100031x. J Chem Inf Model. 2010. PMID: 20235588 Free PMC article.

10

Elucidating molecular overlays from pairwise alignments using a genetic algorithm.

Jones G, Gao Y, Sage CR. Jones G, et al. J Chem Inf Model. 2009 Jul;49(7):1847-55. doi: 10.1021/ci900109n. J Chem Inf Model. 2009. PMID: 19537722

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