Further Development of an Application Framework for Computational Chemistry (AFCC) Applied to New Drug Discovery-Reference-Cited by-同舟云学术

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

Published:2014 Issue: Volume: Page:92-110
ISSN:2327-3453
Container-title:Advances in Systems Analysis, Software Engineering, and High Performance Computing
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Author:

Tindle J.¹,Gray M.²,Warrender R.L.¹,Ginty K.¹,Dawson P.K.D.²

Affiliation:

1. University of Sunderland – St. Peter's Campus, UK

2. University of Sunderland – City Campus, UK

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.

Publisher

IGI Global

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