Energy partitioning of pharmaceutical co-crystal structures-Reference-Cited by-同舟云学术

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Energy partitioning of pharmaceutical co-crystal structures

Published:2023 Issue:7 Volume:25 Page:1101-1115
ISSN:1466-8033
Container-title:CrystEngComm
language:en
Short-container-title:CrystEngComm

Author:

Dittrich Birger¹²^ORCID,Connor Lauren E.¹,Werthmueller Dominic¹,Sykes Nicole¹,Udvarhelyi Anikó¹

Affiliation:

1. Novartis Campus, Novartis Pharma AG, Postfach, Basel CH-4002, Switzerland

2. Mathematisch Naturwiss. Fakultät, Chemie, Universität Zürich, Winterthurer Str. 190, CH-8057 Zürich, Switzerland

Abstract

Energy partitioning of pharmaceutical cocrystals by molecule-pair interaction and ONIOM energies identifies the driving force of their formation, leading to in silico conformational sampling for predicting API-cocrystal combinations for experiment.

Funder

Novartis Pharma

Publisher

Royal Society of Chemistry (RSC)

Subject

Condensed Matter Physics,General Materials Science,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/CE/D2CE00148A

Reference108 articles.

1. Handbook of Pharmaceutical Salts: Properties, Selection, and Use , ed. P. H. Stahl and C. G. Wermuth , VHCA, Verlag Helvetica Chimica Acta, Zürich, Switzerland, and Wiley-VCH , Weinheim, Germany , 2nd, revised edn, 2011

2. Encoding and decoding hydrogen-bond patterns of organic compounds

3. Building co-crystals with molecular sense and supramolecular sensibility

4. Crystal engineering of the composition of pharmaceutical phases. Do pharmaceutical co-crystals represent a new path to improved medicines?

5. Pharmaceutical Co-Crystals

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