scholarly journals In 2005 Fujitsu will introduce a set of drug discovery tools that will bring the power of computational chemistry to the experimental scientist

2005 ◽  
Vol 83 (2) ◽  
pp. ifc
Keyword(s):  
Drug Discovery ◽  
Computational Chemistry ◽  
Experimental Scientist

scholarly journals Computational Chemistry on a Budget: Supporting Drug Discovery with Limited Resources

2020 ◽  
Vol 63 (18) ◽  
pp. 10158-10169 ◽  
Author(s):  
Henriëtte Willems ◽  
Stephane De Cesco ◽  
Fredrik Svensson
Keyword(s):  
Drug Discovery ◽  
Computational Chemistry ◽  
Limited Resources

Virtual drug discovery: beyond computational chemistry?

2010 ◽  
Vol 5 (2) ◽  
pp. 113-115 ◽  
Author(s):  
Francois Gilardoni ◽  
Anthony C Arvanites
Keyword(s):  
Drug Discovery ◽  
Computational Chemistry

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

2014 ◽  
pp. 92-110
Author(s):  
J. Tindle ◽  
M. Gray ◽  
R.L. Warrender ◽  
K. Ginty ◽  
P.K.D. Dawson
Keyword(s):  
Drug Discovery ◽  
Computational Chemistry ◽  
Task Scheduling ◽  
Molecular Modelling ◽  
Computational Efficiency ◽  
System Performance ◽  
Three Dimensional ◽  
Application Framework ◽  
Further Development ◽  
Cluster Computer

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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