Application of Inductive Logic Programming to Structure-Based Drug Design

David Pierre Louis Enot; Ross Donald King

doi:10.1007/978-3-540-39804-2_16

Application of Inductive Logic Programming to Structure-Based Drug Design

David Pierre Louis Enot, Ross Donald King

Adran Cyfrifiadureg

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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.

Iaith wreiddiol	Saesneg
Teitl	Knowledge Discovery in Databases: PKDD 2003
Is-deitl	7th European Conference on Principles and Practice of Knowledge Discovery in Databases, Cavtat-Dubrovnik, Croatia, September 22-26, 2003. Proceedings
Cyhoeddwr	Springer Nature
Tudalennau	156-167
Nifer y tudalennau	12
ISBN (Electronig)	978-3-540-39804-2
ISBN (Argraffiad)	978-3-540-20085-7
Dynodwyr Gwrthrych Digidol (DOIs)	https://doi.org/10.1007/978-3-540-39804-2_16
Statws	Cyhoeddwyd - 2003
Digwyddiad	7th European Conference on Principles and Practice of Knowledge Discovery in Databases - Cavtat-Dubrovnik, Croatia Hyd: 22 Medi 2003 → 26 Medi 2003

Cyfres gyhoeddiadau

Enw	Lecture Notes in Computer Science
Cyhoeddwr	Springer
ISSN (Argraffiad)	0302-9743
ISSN (Electronig)	1611-3349

Cynhadledd

Cynhadledd	7th European Conference on Principles and Practice of Knowledge Discovery in Databases
Gwlad/Tiriogaeth	Croatia
Dinas	Cavtat-Dubrovnik
Cyfnod	22 Medi 2003 → 26 Medi 2003

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10.1007/978-3-540-39804-2_16

http://hdl.handle.net/2160/145

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Enot, D. P. L., & King, R. D. (2003). Application of Inductive Logic Programming to Structure-Based Drug Design. Yn 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 (tt. 156-167). (Lecture Notes in Computer Science). Springer Nature. https://doi.org/10.1007/978-3-540-39804-2_16

Enot, David Pierre Louis ; King, Ross Donald. / Application of Inductive Logic Programming to Structure-Based Drug Design. 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. Springer Nature, 2003. tt. 156-167 (Lecture Notes in Computer Science).

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title = "Application of Inductive Logic Programming to Structure-Based Drug Design",

abstract = "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.",

author = "Enot, {David Pierre Louis} and King, {Ross Donald}",

note = "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; 7th European Conference on Principles and Practice of Knowledge Discovery in Databases ; Conference date: 22-09-2003 Through 26-09-2003",

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doi = "10.1007/978-3-540-39804-2_16",

language = "English",

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Enot, DPL & King, RD 2003, Application of Inductive Logic Programming to Structure-Based Drug Design. yn 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, tt. 156-167, 7th European Conference on Principles and Practice of Knowledge Discovery in Databases, Cavtat-Dubrovnik, Croatia, 22 Medi 2003. https://doi.org/10.1007/978-3-540-39804-2_16

Application of Inductive Logic Programming to Structure-Based Drug Design. / Enot, David Pierre Louis; King, Ross Donald.
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. Springer Nature, 2003. t. 156-167 (Lecture Notes in Computer Science).

Allbwn ymchwil: Pennod mewn Llyfr/Adroddiad/Trafodion Cynhadledd › Trafodion Cynhadledd (Nid-Cyfnodolyn fathau)

TY - GEN

T1 - Application of Inductive Logic Programming to Structure-Based Drug Design

AU - Enot, David Pierre Louis

AU - King, Ross Donald

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PY - 2003

Y1 - 2003

N2 - 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.

AB - 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.

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Enot DPL, King RD. Application of Inductive Logic Programming to Structure-Based Drug Design. Yn 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. Springer Nature. 2003. t. 156-167. (Lecture Notes in Computer Science). doi: 10.1007/978-3-540-39804-2_16

Application of Inductive Logic Programming to Structure-Based Drug Design

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