NDLI: Utilizing Target-Ligand Interaction Information in Fingerprint Searching for Ligands of Related Targets

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Utilizing Target-Ligand Interaction Information in Fingerprint Searching for Ligands of Related Targets

Content Provider	Scilit
Author	Tan, Lu Bajorath, Jürgen
Copyright Year	2009
Description	Journal: Chemical Biology & Drug Design 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.
Related Links	http://onlinelibrary.wiley.com/doi/10.1111/j.1747-0285.2009.00829.x/pdf
Ending Page	32
Page Count	8
Starting Page	25
e-ISSN	17470285
DOI	10.1111/j.1747-0285.2009.00829.x
Journal	Chemical Biology & Drug Design
Issue Number	1
Volume Number	74
Language	English
Publisher	Wiley-Blackwell
Publisher Date	2009-07-01
Access Restriction	Open
Subject Keyword	Journal: Chemical Biology & Drug Design Medicinal Chemistry Active Compounds Interacting Ligand Fragments Interaction Transfer Fingerprints Protein–ligand Interactions Related Targets Similarity Searching Structural Fragment Fingerprints X‐ray Structures
Content Type	Text
Resource Type	Article

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