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Title: Discovering H-bonding rules in crystals with inductive logic programming
Authors: Ando, Howard Y ×
Dehaspe, Luc
Luyten, Walter
Van Craenenbroeck, Elke
Vandecasteele, Henk
Van Meervelt, Luc #
Issue Date: Dec-2006
Series Title: Molecular pharmaceutics vol:3 issue:6 pages:665-74
Abstract: In the domain of crystal engineering, various schemes have been proposed for the classification of hydrogen bonding (H-bonding) patterns observed in 3D crystal structures. In this study, the aim is to complement these schemes with rules that predict H-bonding in crystals from 2D structural information only. Modern computational power and the advances in inductive logic programming (ILP) can now provide computational chemistry with the opportunity for extracting structure-specific rules from large databases that can be incorporated into expert systems. ILP technology is here applied to H-bonding in crystals to develop a self-extracting expert system utilizing data in the Cambridge Structural Database of small molecule crystal structures. A clear increase in performance was observed when the ILP system DMax was allowed to refer to the local structural environment of the possible H-bond donor/acceptor pairs. This ability distinguishes ILP from more traditional approaches that build rules on the basis of global molecular properties.
ISSN: 1543-8384
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Informatics Section
Biochemistry, Molecular and Structural Biology Section
Section Woman - Miscellaneous (-)
Department of Pharmaceutical & Pharmacological Sciences - miscellaneous
× corresponding author
# (joint) last author

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