CSD

Ref. 1 is the most recent and preferred general citation to the Cambridge Structural Database

1. The Cambridge Structural Database: a quarter of a million crystal structures and rising
   F. H. Allen, Acta Cryst., B58, 380-388, 2002
   [DOI: 10.1107/S0108768102003890]

2. Searching the Cambridge Structural Database for the 'best' representative of each unique polymorph
   J. van de Streek, Acta Cryst., B62, 567-579, 2006
   [DOI: 10.1107/S0108768106019677]

3. Applications of the Cambridge Structural Database to molecular inorganic chemistry
   A. G. Orpen, Acta Cryst., B58, 398-406, 2002
   [DOI: 10.1107/S0108768102002446]

4. Applications of the Cambridge Structural Database in organic chemistry and crystal chemistry
   F.H.Allen and W.D.S.Motherwell, Acta Cryst., B58, 407-422, 2002
   [DOI: 10.1107/S0108768102004895]

5. Life Science applications of the Cambridge Structural Database
   R. Taylor, Acta Cryst., D58, 879-888, 2002
   [DOI: 10.1107/S090744490200358X]

ConQuest

1. New software for searching the Cambridge Structural Database and visualising crystal structures
   I. J. Bruno, J. C. Cole, P. R. Edgington, M. Kessler, C. F. Macrae, P. McCabe, J. Pearson and R. Taylor, Acta Cryst., B58, 389-397, 2002
   [DOI: 10.1107/S0108768102003324]

Mercury

1. Mercury CSD 2.0 - New Features for the Visualization and Investigation of Crystal Structures
   C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, P. McCabe, E. Pidcock, L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood, J. Appl. Cryst., 41, 466-470, 2008
   [DOI: 10.1107/S0021889807067908]

2. Mercury: visualization and analysis of crystal structures
   C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor, M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006
   [DOI: 10.1107/S002188980600731X]

3. New software for searching the Cambridge Structural Database and visualising crystal structures
   I. J. Bruno, J. C. Cole, P. R. Edgington, M. K. Kessler, C. F. Macrae, P. McCabe, J. Pearson and R. Taylor, Acta Cryst., B58, 389-397, 2002
   [DOI: 10.1107/S0108768102003324]

4. Rules governing the crystal packing of mono- and di-alcohols R. Taylor and C. F. Macrae, Acta Cryst., B57, 815-827, 2001
   [DOI: 10.1107/S0108768102003324]

VISTA

There is no specific reference for VISTA however the following may be used:

1. CCDC (1994). Vista - A Program for the Analysis and Display of Data Retrieved from the CSD.
   Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, England.

PreQuest

There is no specific reference for PreQuest however the following may be used:

1. PreQuest - A program for the validation of crystal structure and chemical information for entry to the CSD.
   Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, England.

WebCSD

1. WebCSD - The online portal to the Cambridge Structural Database
   I. R. Thomas, I. J. Bruno, J. C. Cole, C. F. Macrae, E. Pidcock, P. A. Wood, J. Appl. Cryst., 43, 362-366, 2010
   [DOI: 10.1107/S0021889810000452]

Isostar

1. Isostar: A library of information about non-bonded interactions
   I. J. Bruno, J. C. Cole, J. P. M. Lommerse, R. S. Rowland, R. Taylor and M. L. Verdonk, J. Comput.-Aided Mol. Des., 11, 525-537, 1997
   [DOI: 10.1023/A:1007934413448]

2. The Protein Data Bank
   H. M. Berman, J. Westbrook, Z. Feng, G. Gilliland, T. N. Bhat, H. Weissig, I. N. Shindyalov and P. E. Bourne, Nucleic Acids Res., 28, 235-242, 2000
   [DOI: 10.1093/nar/28.1.235]

Mogul

1. Retrieval of Crystallographically-Derived Molecular Geometry Information
   I. J. Bruno, J. C. Cole, M. Kessler, Jie Luo, W. D. S. Motherwell, L. H. Purkis, B. R. Smith, R. Taylor, R. I. Cooper, S. E. Harris and A. G. Orpen, J. Chem. Inf. Comput. Sci., 44, 2133-2144, 2004
   [DOI: 10.1021/ci049780b]

SuperStar

1. SuperStar: A knowledge-based approach for identifying interaction sites in proteins
   M. L. Verdonk, J. C. Cole and R. Taylor, J. Mol. Biol., 289, 1093-1108, 1999
   [DOI: 10.1006/jmbi.1999.2809]

2. SuperStar: Improved knowledge-based interaction fields for protein binding sites
   M. L. Verdonk, J. C. Cole, P. Watson, V. Gillet and P. Willett, J. Mol. Biol., 307, 841-859, 2001
   [DOI: 10.1006/jmbi.2001.4452]

3. SuperStar: Comparison of CSD and PDB-base interaction fields as a basis for the prediction of protein-ligand interactions
   D. R. Boer, J. Kroon, J. C. Cole, B. Smith and M. L. Verdonk, J. Mol. Biol., 312, 275-287, 2001
   [DOI: 10.1006/jmbi.2001.4901]

4. Simple knowledge-based descriptors to predict protein-ligand interactions. Methodology and validation
   J. W. M. Nissink, M. L. Verdonk and G. Klebe, J. Comput.-Aided Mol. Des., 14, 787-803, 2000
   [DOI: 10.1023/A:1008109717641]

5. A new test set for validating predictions of protein-ligand interaction
   J. W. M. Nissink, C. Murray, M. Hartshorn, M. L. Verdonk, J. C. Cole and R. Taylor, Proteins, 49, 457-471, 2002
   [DOI: 10.1002/prot.10232]

6. Combined use of physiochemical data and small-molecule crystallographic contact propensities to predict interactions in protein binding sites
   J. W. M. Nissink, R. Taylor, Org. Biomol. Chem., 2, 3238-3249, 2004
   [DOI: 10.1039/B405205F]

7. The Protein Data Bank
   H. M. Berman, J. Westbrook, Z. Feng, G. Gilliland, T. N. Bhat, H. Weissig, I. N. Shindyalov and P. E. Bourne, Nucleic Acids Res., 28, 235-242, 2000
   [DOI: 10.1093/nar/28.1.235]

GOLD

1. Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation
   G. Jones, P. Willett and R. C. Glen, J. Mol. Biol., 245, 43-53, 1995
   [DOI: 10.1016/S0022-2836(95)80037-9]

2. Development and Validation of a Genetic Algorithm for Flexible Docking
   G. Jones, P. Willett, R. C. Glen, A. R. Leach and R. Taylor, J. Mol. Biol., 267, 727-748, 1997
   [DOI: 10.1006/jmbi.1996.0897]

3. A new test set for validating predictions of protein-ligand interaction
   J. W. M. Nissink, C. Murray, M. Hartshorn, M. L. Verdonk, J. C. Cole and R. Taylor, Proteins, 49, 457-471, 2002
   [DOI: 10.1002/prot.10232]

4. Improved Protein-Ligand Docking Using GOLD
   M. L. Verdonk, J. C. Cole, M. J. Hartshorn, C. W. Murray and R. D. Taylor, Proteins, 52, 609-623, 2003
   [DOI: 10.1002/prot.10465]

5. Protein-Ligand Docking and Virtual Screening with GOLD
   J. C. Cole, J. W. M. Nissink, R. Taylor in Virtual Screening in Drug Discovery (Eds. B. Shoichet, J. Alvarez), Taylor & Francis CRC Press, Boca Raton, Florida, USA (2005).

6. Modeling Water Molecules in Protein-Ligand Docking Using GOLD
   M. L. Verdonk, G. Chessari, J. C. Cole, M. J. Hartshorn, C. W. Murray, J. W. M. Nissink, R. D. Taylor, and R. Taylor, J. Med. Chem., 48, 6504-6515, 2005
   [DOI: 10.1021/jm050543p]

7. Diverse, High-Quality Test Set for the Validation of Protein-Ligand Docking Performance
   M. J. Hartshorn, M. L. Verdonk, G. Chessari, S. C. Brewerton, W. T. M. Mooij, P. N. Mortenson, C. W. Murray, J. Med. Chem., 50, 726-741, 2007.
   [DOI: 10.1021/jm061277y]

8. The Protein Data Bank
   H. M. Berman, J. Westbrook, Z. Feng, G. Gilliland, T. N. Bhat, H. Weissig, I. N. Shindyalov and P. E. Bourne, Nucleic Acids Res., 28, 235-242, 2000
   [DOI: 10.1093/nar/28.1.235]

Relibase and Relibase+

Most current references can be found in the Relibase+ online documentation, with the exception of the following:

1. Relibase - Design and Development of a Database for Comprehensive Analysis of Protein-Ligand Interactions
   M. Hendlich, A. Bergner, J. Günther, G. Klebe, J. Mol. Biol., 326, 607-620, 2003
   [DOI: 10.1016/S0022-2836(02)01408-0]

2. Utilising Structural Knowledge in Drug Design Strategies: Applications Using Relibase
   J. Günther, A. Bergner, M. Hendlich and G. Klebe, J. Mol. Biol., 326, 621-636, 2003
   [DOI: 10.1016/S0022-2836(02)01409-2]

3. Use of Relibase for retrieving complex 3D interaction patterns including crystallographic packing effects
   A. Bergner, J. Günther, M. Hendlich, G. Klebe and M. Verdonk, Biopolymers (Nucleic Acid Sci.),
   61, 99-110, 2002
   [DOI: 10.1002/bip.10075]

4. The Protein Data Bank
   H. M. Berman, J. Westbrook, Z. Feng, G. Gilliland, T. N. Bhat, H. Weissig, I. N. Shindyalov and P. E. Bourne, Nucleic Acids Res., 28, 235-242, 2000
   [DOI: 10.1093/nar/28.1.235]

DASH

1. DASH: a program for Crystal Structure Determination from Powder Diffraction Data.
   W. I. F. David, K Shankland, J. van de Streek, E. Pidcock, W. D. S. Motherwell, J. C. Cole. J. Appl. Cryst., 39, 910-915, 2006
   [DOI: 10.1107/S0021889806042117]

2. Structure Solution and Refinement of Tetracaine Hydrochloride from X-ray Powder Diffraction Data.
   H. Nowell, J. P. Atfield, J. C. Cole, P. J. Cox, K. Shankland, S. J. Maginn, W. D. S. Motherwell, New J. Chem., 26, 469-472, 2002
   [DOI: 10.1039/b109494g]

3. Structure Characterization of Three Crystalline Modificatins of Telmisartan by Single Crystal and High-resolution X-ray Powder Diffraction.
   R. E. Dinnebier, P. Sieger, H. Nar, K. Shankland, W. I. F. David, J. Pharm. Sci., 89, 1465-1479, 2000
   [DOI: 10.1002/1520-6017(200011)89:11<1465::AID-JPS9>3.0.CO;2-C]

4. Routine Determination of Molecular Crystal Structures from Powder Diffraction Data.
   W. I. F. David, K. Shankland, N. Shankland, Chem. Commun., 931-932, 1998
   [DOI: 10.1039/a800855h]

5. Indexing of Powder Diffraction Patterns for Low-symmetry Lattices by the Successive Dichotomy Method.
   A. Boultif, D. Louër, J. Appl. Cryst., 24, 987-993, 1991
   [DOI: 10.1107/S0021889891006441]

CSDSymmetry

1. CSDSymmetry: the definitive database of point group and space group symmetry relationships in small- molecule crystal structures
   J. W. Yao, J. C. Cole, E. Pidcock, F. H. Allen, J. A. K. Howard, W. D. S. Motherwell, Acta Cryst., B58, 640-646, 2002
   [DOI: 10.1107/S0108768102006675]

2. A Database Survey of Molecular and Crystallographic Symmetry
   E. Pidcock, W. D. S. Motherwell, J. C. Cole, Acta Cryst., B59, 634-640, 2003
   [DOI: 10.1107/S0108768103012278]

enCIFer

1. CIF applications. XV. enCIFer: a program for viewing, editing and visualising CIFs.
   F. H. Allen, O. Johnson, G. P. Shields, B. R. Smith, M. Towler, J. Applied Cryst., 37, 335-338, 2004
   [DOI: 10.1107/S0021889804003528]