Application Framework for Computational Chemistry (AFCC) Applied to New Drug Discovery
2012 ◽
Vol 4
(2)
◽
pp. 46-62
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Keyword(s):
This paper 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 paper examines 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. 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 paper.