Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single Descriptor-Reference-Cited by-同舟云学术

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Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single Descriptor

Published:2016-12-06 Issue:12 Volume:56 Page:2347-2352
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Wicker Jerome G. P.¹,Cooper Richard I.¹^ORCID

Affiliation:

1. Chemical Crystallography, University of Oxford, Oxford OX1 3TA, U.K.

Funder

Engineering and Physical Sciences Research Council

Science and Technology Facilities Council

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jcim.6b00565

Reference27 articles.

1. Exploring Chemical Space: Recent Advances in Chemistry

2. Selected Concepts and Investigations in Compound Classification, Molecular Descriptor Analysis, and Virtual Screening

3. Leszczynski, J.; Shukla, M.Practical Aspects of Computational Chemistry: Methods, Concepts and Applications;Springer:Heidelberg, 2009; p203.

4. 3D Molecular Descriptors Important for Clinical Success

5. Crystallization and Polymorphism of Conformationally Flexible Molecules: Problems, Patterns, and Strategies

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