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Further Development of an Application Framework for Computational Chemistry (AFCC) Applied to New Drug Discovery

Tindle, John, Gray, Mark, Warrender, Robert, Ginty, Kevin and Dawson, Peter (2014) Further Development of an Application Framework for Computational Chemistry (AFCC) Applied to New Drug Discovery. In: Contemporary Advancements in Information Technology Development in Dynamic Environments. IGI Global, USA, pp. 92-210. ISBN 1466662522

Item Type: Book Section

Abstract

This chapter describes the performance of a compute cluster applied to solve Three Dimensional (3D) molecular modelling problems. The primary goal of this work is to identify new potential drugs. The chapter focuses upon the following issues: computational chemistry, computational efficiency, task scheduling, and the analysis of system performance. The philosophy of design for an Application Framework for Computational Chemistry (AFCC) is described. Eighteen months after the release of the original chapter, the authors have examined a series of changes adopted which have led to improved system performance. Various experiments have been carried out to optimise the performance of a cluster computer, the results analysed, and the statistics produced are discussed in the chapter.

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More Information

Depositing User: Hannah Dodd

Identifiers

Item ID: 5066
Identification Number: https://doi.org/10.4018/978-1-4666-6252-0.ch006
ISBN: 1466662522
URI: http://sure.sunderland.ac.uk/id/eprint/5066
Official URL: http://www.igi-global.com/chapter/further-developm...

Users with ORCIDS

ORCID for Mark Gray: ORCID iD orcid.org/0000-0002-0674-1999

Catalogue record

Date Deposited: 26 Aug 2014 15:00
Last Modified: 18 Dec 2019 15:37

Contributors

Author: Mark Gray ORCID iD
Author: John Tindle
Author: Robert Warrender
Author: Kevin Ginty
Author: Peter Dawson

University Divisions

Faculty of Health Sciences and Wellbeing
Faculty of Health Sciences and Wellbeing > School of Pharmacy and Pharmaceutical Sciences

Subjects

Sciences > Chemistry
Computing > Information Systems
Sciences > Pharmacy and Pharmacology
Computing > Programming

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