Parallel optimization strategies

To achieve this goal a new optimization strategy has to be applied. The most difficult step is to adjust the flow-rate ratios in sections II and III, especially for strongly nonlinear isotherms with competitive interaction. Therefore, the mn-mln plane is divided into segments by parallel lines to the diagonal. Each of these lines represents combinations of mn-mm values of constant feed flow - the so-called iso-feed lines (Fig. 7.25). 

Recent work on the Monte Carlo technique includes that by Farmer and Howell [98—101], who investigated the optimal strategies for implementing the Monte Carlo technique on both serial and parallel computers. For up to 32 parallel processors, the CPU time on the parallel machines was very nearly inversely proportional to the number of processors, indicating that the method is very well suited to parallel machines. 

Parallel Synthesis Technologies in Lead Discovery and Optimization Strategies and Applications... 

Ryoo S (2008) Program optimization strategies for data-parallel many-core processors. University of Illinois at Urbana-Champaign, Urbana... 

The issue of parallel versus sequential synthesis using multimode or monomode cavities, respectively, deserves special comment. While the parallel set-up allows for a considerably higher throughput achievable in the relatively short timeframe of a microwave-enhanced chemical reaction, the individual control over each reaction vessel in terms of reaction temperature/pressure is limited. In the parallel mode, all reaction vessels are exposed to the same irradiation conditions. In order to ensure similar temperatures in each vessel, the same volume of the identical solvent should be used in each reaction vessel because of the dielectric properties involved [86]. As an alternative to parallel processing, the automated sequential synthesis of libraries can be a viable strategy if small focused libraries (20-200 compounds) need to be prepared. Irradiating each individual reaction vessel separately gives better control over the reaction parameters and allows for the rapid optimization of reaction conditions. For the preparation of relatively small libraries, where delicate chemistries are to be performed, the sequential format may be preferable. This is discussed in more detail in Chapter 5. 

Each screening center has medicinal and synthetic chemistry expertise in order to optimize hits identified from HTS campaigns and develop them into chemical probes. Specific capabilities vary, however typical strategies employed include parallel synthesis, computational and informatics analysis, and analytical capabilities such as LC/MS techniques. The structures of novel compounds that are prepared, their synthetic protocols, analytical data and biological data are all available, and samples of final probes developed are deposited into the MLSMR. A Working Group comprised of chemists from each center meets regularly to share information, best practices, and insure optimal use of resources. 

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