MyChEMBL: A virtual machine implementation of open data and cheminformatics tools

Bioinformatics

Volumn 30, Issue 2, 2014, Pages 298-300

  Ochoa, Rodrigo ^a   Davies, Mark ^a   Papadatos, George ^a   Atkinson, Francis ^a   Overington, John P ^a  

^a WELLCOME TRUST SANGER INSTITUTE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; BIOLOGY; CHEMICAL DATABASE; COMPUTER PROGRAM; DRUG DEVELOPMENT; INTERNET; METHODOLOGY; MOLECULAR LIBRARY; STRUCTURE ACTIVITY RELATION;

COMPUTATIONAL BIOLOGY; DATABASES, CHEMICAL; DRUG DISCOVERY; INTERNET; SMALL MOLECULE LIBRARIES; SOFTWARE; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84892751031     PISSN: 13674803     EISSN: 14602059     Source Type: Journal    
DOI: 10.1093/bioinformatics/btt666     Document Type: Article

References (6)

1. Bienfait, B. and Ertl, P. (2013) JSME: a free molecule editor in JavaScript. J. Cheminform., 5, 24-30.
2. Dalby, A. et al. (1992) Description of several chemical structure file formats used by computer programs developed at Molecular Design Limited. J. Chem. Inform. Comput. Sci., 32, 244-255.
3. Gaulton, A. et al. (2012) ChEMBL: a large-scale bioactivity database for drug discovery. Nucleic Acids Res., 40, D1100-D1107
4. RDKit. (2013) Cheminformatics and machine Learning Software. http://www.rdki-t.org (3 November 2013, date last accessed).
5. Wegner, J.K. et al. (2012) Cheminformatics. Commun. ACM, 55, 65-75.
6. Weininger, D. (1988) SMILES, a chemical language and information system. J. Chem. Inform. Comput. Sci., 28, 31-36.