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

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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.

Item Type: Book Section
Subjects: Sciences > Chemistry
Computing > Information Systems
Sciences > Pharmacy and Pharmacology
Computing > Programming
Divisions: Digital Innovation Beacon
Digital Innovation Beacon > Computing Workstream
Faculty of Applied Sciences
Depositing User: Hannah Dodd
Date Deposited: 26 Aug 2014 15:00
Last Modified: 26 Aug 2014 15:00
URI: http://sure.sunderland.ac.uk/id/eprint/5066

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