How many ritonavir cases are there still out there?

被引：55

作者：

Neumann, Marcus A. ^{[1
]}

van de Streek, Jacco ^{[1
]}

机构：

[1] Avant Garde Mat Simulat, Alte Str 2, D-79249 Merzhausen, Germany

来源：

FARADAY DISCUSSIONS | 2018年 / 211卷

关键词：

CRYSTAL-STRUCTURE PREDICTION; BLIND TEST; POLYMORPHS;

D O I：

10.1039/c8fd00069g

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：441 / 458

页数：18

共 23 条

[1] Current Computational Approaches to Support Pharmaceutical Solid Form Selection [J].

Abramov, Yuriy A. .

ORGANIC PROCESS RESEARCH & DEVELOPMENT, 2013, 17 (03) :472-485

[2] A strategy for producing predicted polymorphs: catemeric carbamazepine form V [J].

Arlin, Jean-Baptiste ;

Price, Louise S. ;

Price, Sarah L. ;

Florence, Alastair J. .

CHEMICAL COMMUNICATIONS, 2011, 47 (25) :7074-7076

[3] Revisiting the Blind Tests in Crystal Structure Prediction: Accurate Energy Ranking of Molecular Crystals [J].

Asmadi, Aldi ;

Neumann, Marcus A. ;

Kendrick, John ;

Girard, Pascale ;

Perrin, Marc-Antoine ;

Leusen, Frank J. J. .

JOURNAL OF PHYSICAL CHEMISTRY B, 2009, 113 (51) :16303-16313

[4] Ritonavir: An extraordinary example of conformational polymorphism [J].

Bauer, J ;

Spanton, S ;

Henry, R ;

Quick, J ;

Dziki, W ;

Porter, W ;

Morris, J .

PHARMACEUTICAL RESEARCH, 2001, 18 (06) :859-866

[5] Automated derivation of structural class symbols and extended Z′ descriptors for molecular crystal structures in the Cambridge Structural Database [J].

Bond, Andrew D. .

CRYSTENGCOMM, 2008, 10 (04) :411-415

[6] Disappearing Polymorphs Revisited [J].

Bucar, Dejan-Kresimir ;

Lancaster, Robert W. ;

Bernstein, Joel .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2015, 54 (24) :6972-6993

[7] Predictability of the polymorphs of small organic compounds: Crystal structure predictions of four benchmark blind test molecules [J].

Chan, H. C. Stephen ;

Kendrick, John ;

Leusen, Frank J. J. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 13 (45) :20361-20370

[8] DISAPPEARING POLYMORPHS [J].

DUNITZ, JD ;

BERNSTEIN, J .

ACCOUNTS OF CHEMICAL RESEARCH, 1995, 28 (04) :193-200

[9] A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu [J].

Grimme, Stefan ;

Antony, Jens ;

Ehrlich, Stephan ;

Krieg, Helge .

JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (15)

[10] The Cambridge Structural Database [J].

Groom, Colin R. ;

Bruno, Ian J. ;

Lightfoot, Matthew P. ;

Ward, Suzanna C. .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2016, 72 :171-179

← 1 2 3 →