Now showing items 1-4 of 4
MACiE (Mechanism, Annotation and Classification in Enzymes) : novel tools for searching catalytic mechanisms
(2007-01) - Journal article,
MACiE (Mechanism, Annotation and Classification in Enzymes) is a database of enzyme reaction mechanisms, and is publicly available as a web-based data resource. This paper presents the first release of a web-based search ...
Scoring functions and enrichment : a case study on Hsp90
(2007-01-26) - Journal article,
Background: The need for fast and accurate scoring functions has been driven by the increased use of in silico virtual screening twinned with high-throughput screening as a method to rapidly identify potential candidates ...
Simultaneous feature selection and parameter optimisation using an artificial ant colony : case study of melting point prediction
(2008-10-29) - Journal article,
Background We present a novel feature selection algorithm, Winnowing Artificial Ant Colony (WAAC), that performs simultaneous feature selection and model parameter optimisation for the development of predictive quantitative ...
A novel hybrid ultrafast shape descriptor method for use in virtual screening
(2008-02-18) - Journal article,
Background We have introduced a new Hybrid descriptor composed of the MACCS key descriptor encoding topological information and Ballester and Richards' Ultrafast Shape Recognition (USR) descriptor. The latter one is ...