Chemoinformatics at the University of Sheffield 2002-2014

Valerie J Gillet; John D Holliday; Peter Willett

doi:10.1002/minf.201500004

Chemoinformatics at the University of Sheffield 2002-2014

Mol Inform. 2015 Sep;34(9):598-607. doi: 10.1002/minf.201500004. Epub 2015 Jun 23.

Authors

Valerie J Gillet¹, John D Holliday¹, Peter Willett²

Affiliations

¹ Information School, University of Sheffield, Regent Court, 211 Portobello, Sheffield S1 4DP, UK.
² Information School, University of Sheffield, Regent Court, 211 Portobello, Sheffield S1 4DP, UK. p.willett@sheffield.ac.uk.

PMID: 27490711
DOI: 10.1002/minf.201500004

Abstract

This paper summarises work in chemoinformatics carried out in the Information School of the University of Sheffield during the period 2002-2014. Research studies are described on fingerprint-based similarity searching, data fusion, applications of reduced graphs and pharmacophore mapping, and on the School's teaching in chemoinformatics.

Keywords: Chemoinformatics education; Fingerprints; Pharmacophore mapping; Reduced graphs; Similarity searching.

Publication types

Review

MeSH terms

Computational Biology*
Computer Simulation*
Databases, Chemical*
Universities