MOTIVATION: Different resources exist for experimentally determined and computed three-dimensional (3D)-structures of low molecular weight structures but for approved drugs, no free, publicly accessible source of 3D-structures and conformers is available. Furthermore, for selection purposes or for correlation of structural similarity with medical application, the assignment of the Anatomical Therapeutic Chemical (ATC) classification codes to each structure according to the WHO-scheme would be desirable. RESULTS: The database contains approximately 2500 3D-structures of active ingredients of essential marketed drugs. To account for structural flexibility they are represented by 10(5) structural conformers. Here we present a web-query system enabling searches for drug name, synonyms, trade name, trivial name, formula, CAS-number, ATC-code etc. 2D-similarity screening (Tanimoto coefficients) and an automatic 3D-superposition procedure based on conformational representation are implemented. Drug structures above a similarity threshold as well as superimposed conformers can be retrieved in the mol- file format via a graphical interface. AVAILABILITY: For academic use the system is accessible at http://bioinf.charite.de/superdrug. The retrieval system requires the free browser-plugin 'chime' from MDL for visualization.
MOTIVATION: Different resources exist for experimentally determined and computed three-dimensional (3D)-structures of low molecular weight structures but for approved drugs, no free, publicly accessible source of 3D-structures and conformers is available. Furthermore, for selection purposes or for correlation of structural similarity with medical application, the assignment of the Anatomical Therapeutic Chemical (ATC) classification codes to each structure according to the WHO-scheme would be desirable. RESULTS: The database contains approximately 2500 3D-structures of active ingredients of essential marketed drugs. To account for structural flexibility they are represented by 10(5) structural conformers. Here we present a web-query system enabling searches for drug name, synonyms, trade name, trivial name, formula, CAS-number, ATC-code etc. 2D-similarity screening (Tanimoto coefficients) and an automatic 3D-superposition procedure based on conformational representation are implemented. Drug structures above a similarity threshold as well as superimposed conformers can be retrieved in the mol- file format via a graphical interface. AVAILABILITY: For academic use the system is accessible at http://bioinf.charite.de/superdrug. The retrieval system requires the free browser-plugin 'chime' from MDL for visualization.
Authors: Daniel N Santiago; Yuri Pevzner; Ashley A Durand; MinhPhuong Tran; Rachel R Scheerer; Kenyon Daniel; Shen-Shu Sung; H Lee Woodcock; Wayne C Guida; Wesley H Brooks Journal: J Chem Inf Model Date: 2012-07-23 Impact factor: 4.956
Authors: Sean Yang-Yi Tan; Song-Lin Chua; Yicai Chen; Scott A Rice; Staffan Kjelleberg; Thomas E Nielsen; Liang Yang; Michael Givskov Journal: Antimicrob Agents Chemother Date: 2013-09-03 Impact factor: 5.191
Authors: Saskia Preissner; Katharina Kroll; Mathias Dunkel; Christian Senger; Gady Goldsobel; Daniel Kuzman; Stefan Guenther; Rainer Winnenburg; Michael Schroeder; Robert Preissner Journal: Nucleic Acids Res Date: 2009-11-24 Impact factor: 16.971