Similarity searching using reduced graphs |
| |
Authors: | Gillet Valerie J Willett Peter Bradshaw John |
| |
Institution: | Department of Information Studies and Krebs Institute for Biomolecular Research, University of Sheffield, Western Bank, Sheffield S10 2TN, United Kingdom. v.gillet@sheffield.ac.uk |
| |
Abstract: | Reduced graphs provide summary representations of chemical structures. In this work, the effectiveness of reduced graphs for similarity searching is investigated. Different types of reduced graphs are introduced that aim to summarize features of structures that have the potential to form interactions with receptors while retaining the topology between the features. Similarity searches have been carried out across a variety of different activity classes. The effectiveness of the reduced graphs at retrieving compounds with the same activity as known target compounds is compared with searching using Daylight fingerprints. The reduced graphs are shown to be effective for similarity searching and to retrieve more diverse active compounds than those found using Daylight fingerprints; they thus represent a complementary similarity searching tool. |
| |
Keywords: | |
本文献已被 PubMed 等数据库收录! |
|