a novel hybrid ultrafast shape descriptor method for use in virtual screening一种新颖的混合超快的形状描述符用于虚拟筛选方法.pdfVIP

Chemistry Central Journal Methodology Open Access A novel hybrid ultrafast shape descriptor method for use in virtual screening Edward O Cannon, Florian Nigsch and John BO Mitchell* Address: Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK Email: Edward O Cannon - eoc21@cam.ac.uk; Florian Nigsch - fn211@cam.ac.uk; John BO Mitchell* - jbom1@cam.ac.uk * Corresponding author Published: 18 February 2008 Received: 16 November 2007 Accepted: 18 February 2008 Chemistry Central Journal 2008, 2:3 doi:10.1186/1752-153X-2-3 This article is available from: /content/2/1/3 © 2008 Cannon et al This is an Open Access article distributed under the terms of the Creative Commons Attribution License (/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. Abstract 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 calculated from the moments of the distribution of the interatomic distances, and in this work we also included higher moments than in the original implementation. Results: The performance of this Hybrid descriptor is assessed using Random Forest and a dataset of 116,476 molecules. Our dataset includes 5,245 molecules in ten classes from the 2005 World Anti-Doping Agency (WADA) dataset and 1