Fast energy minimization of the CCDC drug-subset structures by molecule-in-cluster computations allows independent structure validation and model completion-Reference-Cited by-同舟云学术

Fast energy minimization of the CCDC drug-subset structures by molecule-in-cluster computations allows independent structure validation and model completion

Published:2020 Issue:43 Volume:22 Page:7420-7431
ISSN:1466-8033
Container-title:CrystEngComm
language:en
Short-container-title:CrystEngComm

Author:

Dittrich Birger¹²³⁴^ORCID,Chan Stephen⁵⁶⁴,Wiggin Seth⁷⁸⁹^ORCID,Stevens Joanna S.⁷⁸⁹^ORCID,Pidcock Elna⁷⁸⁹

Affiliation:

1. Novartis Campus

2. Novartis Pharma AG

3. Basel CH-4002

4. Switzerland

5. Actmol

6. Basel

7. The Cambridge Crystallographic Data Center

8. Cambridge

9. UK

Abstract

Optimizing structures with computations on clusters of molecules permits generation of structure-specific restraints for refinement and structure validation.

Publisher

Royal Society of Chemistry (RSC)

Subject

Condensed Matter Physics,General Materials Science,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CE/D0CE00488J

Reference96 articles.

1. A Million Crystal Structures: The Whole Is Greater than the Sum of Its Parts

2. The Cambridge Structural Database

3. Retrieval of Crystallographically-Derived Molecular Geometry Information

4. Knowledge-based H-bond prediction to aid experimental polymorph screening

5. Knowledge-based approaches to co-crystal design

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