Ensemble completeness in conformer sampling: the case of small macrocycles.
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| Title: | Ensemble completeness in conformer sampling: the case of small macrocycles. |
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| Authors: | Seep L; Pharmaceuticals R&D, Digital Technologies, Bayer AG, 42096, Wuppertal, Germany., Bonin A; Pharmaceuticals R&D, Digital Technologies, Bayer AG, 42096, Wuppertal, Germany., Meier K; Pharmaceuticals R&D, Digital Technologies, Bayer AG, 42096, Wuppertal, Germany., Diedam H; Engineering & Technology, Applied Mathematics, Bayer AG, 51368, Leverkusen, Germany., Göller AH; Pharmaceuticals R&D, Digital Technologies, Bayer AG, 42096, Wuppertal, Germany. Andreas.goeller@bayer.com. |
| Source: | Journal of cheminformatics [J Cheminform] 2021 Jul 29; Vol. 13 (1), pp. 55. Date of Electronic Publication: 2021 Jul 29. |
| Publication Type: | Journal Article |
| Journal Info: | Publisher: BioMed Central Country of Publication: England NLM ID: 101516718 Publication Model: Electronic Cited Medium: Print ISSN: 1758-2946 (Print) Linking ISSN: 17582946 NLM ISO Abbreviation: J Cheminform Subsets: PubMed not MEDLINE |
| Database: | MEDLINE Ultimate |
| ISSN: | 1758-2946 |
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| DOI: | 10.1186/s13321-021-00524-0 |
