Literature DB >> 30047976

How many ritonavir cases are there still out there?

Marcus A Neumann1, Jacco van de Streek.   

Abstract

Based on a thorough and critical analysis of the commercial crystal structure prediction studies of 41 pharmaceutical compounds, we conclude that for between 15 and 45% of all small-molecule drugs currently on the market the most stable experimentally observed polymorph is not the thermodynamically most stable crystal structure and that the appearance of the latter is kinetically hindered.

Entities:  

Year:  2018        PMID： 30047976     DOI： 10.1039/c8fd00069g

Source DB:  PubMed          Journal:  Faraday Discuss        ISSN： 1359-6640            Impact factor:   4.008


  7 in total

1.  Molecular conformational evolution mechanism during nucleation of crystals in solution.

Authors:  Xin Li; Na Wang; Jinyue Yang; Yunhai Huang; Xiongtao Ji; Xin Huang; Ting Wang; Honghai Wang; Hongxun Hao
Journal:  IUCrJ       Date:  2020-04-24       Impact factor: 4.769

2.  A jumping crystal predicted with molecular dynamics and analysed with TLS refinement against powder diffraction data.

Authors:  Jacco van de Streek; Edith Alig; Simon Parsons; Liana Vella-Zarb
Journal:  IUCrJ       Date:  2019-01-01       Impact factor: 4.769

3.  How many more polymorphs of ROY remain undiscovered.

Authors:  Gregory J O Beran; Isaac J Sugden; Chandler Greenwell; David H Bowskill; Constantinos C Pantelides; Claire S Adjiman
Journal:  Chem Sci       Date:  2021-12-13       Impact factor: 9.825

4.  Structure determination from unindexed powder data from scratch by a global optimization approach using pattern comparison based on cross-correlation functions.

Authors:  Stefan Habermehl; Carina Schlesinger; Martin U Schmidt
Journal:  Acta Crystallogr B Struct Sci Cryst Eng Mater       Date:  2022-03-16

5.  Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields.

Authors:  Alessandra Mattei; Richard S Hong; Hanno Dietrich; Dzmitry Firaha; Julian Helfferich; Yifei Michelle Liu; Kiran Sasikumar; Nathan S Abraham; Rajni Miglani Bhardwaj; Marcus A Neumann; Ahmad Y Sheikh
Journal:  J Chem Theory Comput       Date:  2022-08-05       Impact factor: 6.578

Review 6.  The Polymorphism of Drugs: New Approaches to the Synthesis of Nanostructured Polymorphs.

Authors:  Dmitry Chistyakov; Gleb Sergeev
Journal:  Pharmaceutics       Date:  2020-01-01       Impact factor: 6.321

7.  Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods.

Authors:  Chandler Greenwell; Jessica L McKinley; Peiyu Zhang; Qun Zeng; Guangxu Sun; Bochen Li; Shuhao Wen; Gregory J O Beran
Journal:  Chem Sci       Date:  2020-01-14       Impact factor: 9.825
  7 in total

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