Small Molecule Crystal Structures in Drug Discovery

被引：2

作者：

Groom, Colin ^{[1
]}

机构：

[1] Cambridge Crystallog Data Ctr, 12 Union Rd, Cambridge CB2 1EZ, England

来源：

MULTIFACETED ROLES OF CRYSTALLOGRAPHY IN MODERN DRUG DISCOVERY | 2015年

关键词：

PREDICTION; INFORMATION; SITES;

D O I：

10.1007/978-94-017-9719-1_9

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

The modern drug discovery scientist is bathed in structural information - structures of target proteins, candidate drug molecules and complexes of the two. Whilst the value of protein-ligand complexes is evident from many reports and reviews of the area, the use and impact of small molecule structures can, however, be more difficult to appreciate. Information about molecular conformations and interactions derived from these structures is such an integrated part of drug discovery that it is hard to tease out the particular value they bring. This chapter attempts to do just that.

引用

页码：107 / 114

页数：8

共 24 条

[1] The Cambridge Structural Database: a quarter of a million crystal structures and rising [J].

Allen, FH .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2002, 58 (3 PART 1) :380-388

[2] The Hydrogen Bond Environments of 1H-Tetrazole and Tetrazolate Rings: The Structural Basis for Tetrazole-Carboxylic Acid Bioisosterism [J].

Allen, Frank H. ;

Groom, Colin R. ;

Liebeschuetz, John W. ;

Bardwell, David A. ;

Olsson, Tjelvar S. G. ;

Wood, Peter A. .

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2012, 52 (03) :857-866

[3] Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test [J].

Bardwell, David A. ;

Adjiman, Claire S. ;

Arnautova, Yelena A. ;

Bartashevich, Ekaterina ;

Boerrigter, Stephan X. M. ;

Braun, Doris E. ;

Cruz-Cabeza, Aurora J. ;

Day, Graeme M. ;

Della Valle, Raffaele G. ;

Desiraju, Gautam R. ;

van Eijck, Bouke P. ;

Facelli, Julio C. ;

Ferraro, Marta B. ;

Grillo, Damian ;

Habgood, Matthew ;

Hofmann, Detlef W. M. ;

Hofmann, Fridolin ;

Jose, K. V. Jovan ;

Karamertzanis, Panagiotis G. ;

Kazantsev, Andrei V. ;

Kendrick, John ;

Kuleshova, Liudmila N. ;

Leusen, Frank J. J. ;

Maleev, Andrey V. ;

Misquitta, Alston J. ;

Mohamed, Sharmarke ;

Needs, Richard J. ;

Neumann, Marcus A. ;

Nikylov, Denis ;

Orendt, Anita M. ;

Pal, Rumpa ;

Pantelides, Constantinos C. ;

Pickard, Chris J. ;

Price, Louise S. ;

Price, Sarah L. ;

Scheraga, Harold A. ;

van de Streek, Jacco ;

Thakur, Tejender S. ;

Tiwari, Siddharth ;

Venuti, Elisabetta ;

Zhitkov, Ilia K. .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2011, 67 :535-551

[4] A Medicinal Chemist's Guide to Molecular Interactions [J].

Bissantz, Caterina ;

Kuhn, Bernd ;

Stahl, Martin .

JOURNAL OF MEDICINAL CHEMISTRY, 2010, 53 (14) :5061-5084

[5] Small molecule conformational preferences derived from crystal structure data. A medicinal chemistry focused analysis [J].

Brameld, Ken A. ;

Kuhn, Bernd ;

Reuter, Deborah C. ;

Stahl, Martin .

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2008, 48 (01) :1-24

[6] Retrieval of crystallographically-derived molecular geometry information [J].

Bruno, IJ ;

Cole, JC ;

Kessler, M ;

Luo, J ;

Motherwell, WDS ;

Purkis, LH ;

Smith, BR ;

Taylor, R ;

Cooper, RI ;

Harris, SE ;

Orpen, AG .

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2004, 44 (06) :2133-2144

[7] IsoStar: A library of information about nonbonded interactions [J].

Bruno, IJ ;

Cole, JC ;

Lommerse, JPM ;

Rowland, RS ;

Taylor, R ;

Verdonk, ML .

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1997, 11 (06) :525-537

[8] Routine determination of molecular crystal structures from powder diffraction data [J].

David, WIF ;

Shankland, K ;

Shankland, N .

CHEMICAL COMMUNICATIONS, 1998, (08) :931-932

[9] DASH:: a program for crystal structure determination from powder diffraction data [J].

David, William I. F. ;

Shankland, Kenneth ;

van de Streek, Jacco ;

Pidcock, Elna ;

Motherwell, W. D. Samuel ;

Cole, Jason C. .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2006, 39 :910-915

[10]

Ewald P. P., 1929, STRUKTURBERICHT 1913

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