Title |
Three-dimensional hydrogen-bond geometry and probability information from a crystal survey
|
---|---|
Published in |
Perspectives in Drug Discovery and Design, December 1996
|
DOI | 10.1007/bf00134183 |
Pubmed ID | |
Authors |
J. E. J. Mills, P. M. Dean |
Abstract |
An extensive crystal survey of the Cambridge Structural Database has been carried out to provide hydrogen-bond data for use in drug-design strategies. Previous crystal surveys have generated 1D frequency distributions of hydrogen-bond distances and angles, which are not sufficient to model the hydrogen bond as a ligand-receptor interaction. For each hydrogen-bonding group of interest to the drug designer, geometric hydrogen-bond criteria have been derived. The 3D distribution of complementary atoms about each hydrogen-bonding group has been ascertained by dividing the space about each group into bins of equal volume and counting the number of observed hydrogen-bonding contacts in each bin. Finally, the propensity of each group to form a hydrogen bond has been calculated. Together, these data can be used to predict the potential site points with which a ligand could interact and therefore could be used in molecular-similarity studies, pharmacophore query searching of databases, or de novo design algorithms. |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
United Kingdom | 2 | 1% |
India | 2 | 1% |
Portugal | 1 | <1% |
Germany | 1 | <1% |
Hungary | 1 | <1% |
Korea, Republic of | 1 | <1% |
Brazil | 1 | <1% |
Canada | 1 | <1% |
Denmark | 1 | <1% |
Other | 3 | 2% |
Unknown | 155 | 92% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Researcher | 44 | 26% |
Student > Ph. D. Student | 39 | 23% |
Student > Bachelor | 15 | 9% |
Student > Master | 13 | 8% |
Student > Postgraduate | 10 | 6% |
Other | 24 | 14% |
Unknown | 24 | 14% |
Readers by discipline | Count | As % |
---|---|---|
Chemistry | 46 | 27% |
Agricultural and Biological Sciences | 31 | 18% |
Biochemistry, Genetics and Molecular Biology | 25 | 15% |
Computer Science | 11 | 7% |
Physics and Astronomy | 10 | 6% |
Other | 24 | 14% |
Unknown | 22 | 13% |