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Utilizing Target–Ligand Interaction Information in Fingerprint Searching for Ligands of Related Targets
Author(s) -
Tan Lu,
Bajorath Jürgen
Publication year - 2009
Publication title -
chemical biology and drug design
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.59
H-Index - 77
eISSN - 1747-0285
pISSN - 1747-0277
DOI - 10.1111/j.1747-0285.2009.00829.x
Subject(s) - fingerprint (computing) , ligand (biochemistry) , similarity (geometry) , computer science , chemistry , computational biology , structural similarity , fragment (logic) , biological system , artificial intelligence , algorithm , biology , biochemistry , image (mathematics) , receptor
Protein–ligand interaction information is captured by determination of interacting fragments (IF) of ligands available in complex X‐ray structures. From IF, fingerprints (IF‐FP) are calculated for similarity searching. Previously, we have shown that IF‐FP often produce higher search performance than general structural fragment‐ or key‐type fingerprints. In this study, we introduce the transfer of target–ligand interaction information from one target to a related one for which no structural information is available. Thus, IFs from a crystallographic target B‐ligand complex are incorporated into structural key fingerprints of known ligands for target A. Similarity searching using these IF transfer fingerprints (IF‐TFP) is shown to further increase the search performance of conventional ligand fingerprints. Thus, interaction information can be transferred between related targets in order to support ligand‐based fingerprint search calculations for targets for which no structural information is currently available.