Along the road to crystal structure prediction (CSP) of pharmaceutical-like molecules-Reference-Cited by-同舟云学术

Along the road to crystal structure prediction (CSP) of pharmaceutical-like molecules

Published:2022 Issue:9 Volume:24 Page:1665-1678
ISSN:1466-8033
Container-title:CrystEngComm
language:en
Short-container-title:CrystEngComm

Author:

Dudek Marta K.¹^ORCID,Drużbicki Kacper¹²^ORCID

Affiliation:

1. Polish Academy of Sciences, Centre of Molecular and Macromolecular Studies, 90-363 Lodz, Poland

2. Materials Physics Center, CSIC-UPV/EHU, Paseo Manuel de Lardizabal 5, 20018 Donostia-San Sebastian, Spain

Abstract

In this Highlight the most important approaches in CSP to tackle molecular flexibility are characterized. Their successful use for drug-like molecules emphasizes the maturity of zeroth order CSP, while limitations indicate places for improvement.

Funder

Narodowe Centrum Nauki

Publisher

Royal Society of Chemistry (RSC)

Subject

Condensed Matter Physics,General Materials Science,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CE/D1CE01564H

Reference115 articles.

1. Are Crystal Structures Predictable?

2. Is zeroth order crystal structure prediction (CSP_0) coming to maturity? What should we aim for in an ideal crystal structure prediction code?

3. Predicting crystal structures of organic compounds

4. Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction

5. Progress in Crystal Structure Prediction

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