Application of Inductive Logic Programming to Structure-Based Drug Design
Contribuinte(s) |
Bioinformatics and Computational Biology Group Department of Computer Science |
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Data(s) |
25/04/2006
25/04/2006
2003
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Resumo |
Enot, D. and King, R. D. (2003) Application of Inductive Logic Programming to Structure-Based Drug Design. 7th European Conference on Principles and Practice of Knowledge Discovery in Databases (PKDD '03). Springer LNAI 2838 p156-167 Developments in physical and biological technology have resulted in a rapid rise in the amount of data available on the 3D structure of protein-ligand complexes. The extraction of knowledge from this data is central to the design of new drugs. We extended the application of Inductive Logic Programming (ILP) in drug design to deal with such structure-based drug design (SBDD) problems. We first expanded the ILP pharmacophore representation to deal with protein active sites. Applying a combination of the ILP algorithm Aleph, and linear regression, we then formed quantitative models that can be interpretated chemically. We applied this approach to two test cases: Glycogen Phosphorylase inhibitors, and HIV protease inhibitors. In both cases we observed a significant (P < 0.05) improvement over both standard approaches, and use of only the ligand. We demonstrate that the theories produced are consistent with the existing chemical literature. |
Formato |
12 |
Identificador |
Enot , D P L & King , R D 2003 , Application of Inductive Logic Programming to Structure-Based Drug Design . in Knowledge Discovery in Databases: PKDD 2003 : 7th European Conference on Principles and Practice of Knowledge Discovery in Databases, Cavtat-Dubrovnik, Croatia, September 22-26, 2003. Proceedings . Lecture Notes in Computer Science , Springer Nature , pp. 156-167 , 7th European Conference on Principles and Practice of Knowledge Discovery in Databases , Cavtat-Dubrovnik , Croatia , 22-26 September . DOI: 10.1007/978-3-540-39804-2_16 conference 978-3-540-20085-7 978-3-540-39804-2 0302-9743 PURE: 2387368 PURE UUID: 0e5019af-fe70-4c44-b215-d91222ab0a8c dspace: 2160/145 |
Idioma(s) |
eng |
Publicador |
Springer Nature |
Relação |
Knowledge Discovery in Databases: PKDD 2003 Lecture Notes in Computer Science |
Tipo |
/dk/atira/pure/researchoutput/researchoutputtypes/contributiontobookanthology/conference Conference proceeding |
Direitos |