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Freely available conformer generation methods: how good are they?

Abstract:

Conformer generation has important implications in cheminformatics, particularly in computational drug discovery where the quality of conformer generation software may affect the outcome of a virtual screening exercise. We examine the performance of four freely available small molecule conformer generation tools (Balloon, Confab, Frog2, and RDKit) alongside a commercial tool (MOE). The aim of this study is 3-fold: (i) to identify which tools most accurately reproduce experimentally determined...

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Publication status:
Published

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Publisher copy:
10.1021/ci2004658

Authors


Ebejer, JP More by this author
Morris, GM More by this author
Journal:
Journal of chemical information and modeling
Volume:
52
Issue:
5
Pages:
1146-1158
Publication date:
2012-05-05
DOI:
EISSN:
1549-960X
ISSN:
1549-9596
URN:
uuid:2f69985c-3e0c-44eb-9136-e4020f9c1ea8
Source identifiers:
325161
Local pid:
pubs:325161

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