First maxim of computing

The first application of a computational method to select structurally diverse compounds for purchase started in 1992 at the Upjohn Company, which predated the formation of Pharmacia Upjohn by about three years. The basic approach selected compounds using a method based upon maximum dissimilarity and was implemented using SAS software [11]. This later evolved into the program Dfragall, which was written in C and is described in Section 13.6.3. Basically, a set of compounds that is maximally dissimilar from the corporate compound collection is chosen from the set of available vendor compounds. Early versions of the process relied solely on diversity-based metrics but it was found that many nondrug like compounds were identified. As a result, structural exclusion criteria were developed to eliminate compounds that were considered unsuitable for... 

The uncatalysed Belousov-Zhabotinsky (B-Z) reaction between malonic acid and acid bromate proceeds by two parallel mechanisms. In one reaction channel the first molecular products are glyoxalic acid and carbon dioxide, whereas in the other channel mesoxalic acid is the first molecular intermediate. The initial reaction for both pathways, for which mechanisms have been suggested, showed first-order dependence on malonic acid and bromate ion.166 The dependence of the maximal rate of the oxidation of hemin with acid bromate has the form v = [hemin]0-8 [Br03 ] [H+]12. Bromate radical, Br02, rather than elemental bromine, is said to play the crucial role. A mechanism has been suggested taking into account the bromate chemistry in B-Z reactions and appropriate steps for hemin. Based on the proposed mechanism, model calculations have been carried out. The results of computation agree with the main experimental features of the reaction.167... 

From a computational viewpoint, the presence of recycle streams is one of the impediments in the sequential solution of a flowsheeting problem. Without recycle streams, the flow of information would proceed in a forward direction, and the cal-culational sequence for the modules could easily be determined from the precedence order analysis outlined earlier. With recycle streams present, large groups of modules have to be solved simultaneously, defeating the concept of a sequential solution module by module. For example, in Figure 15.8, you cannot make a material balance on the reactor without knowing the information in stream S6, but you have to carry out the computations for the cooler module first to evaluate S6, which in turn depends on the separator module, which in turn depends on the reactor module. Partitioning identifies those collections of modules that have to be solved simultaneously (termed maximal cyclical subsystems, loops, or irreducible nets). 

One method of partitioning the system equations is to compute the maximal loops using powers of the adjacency matrix as discussed in Section II. Certain modifications to the methods of Section II are needed in order to reduce the computation time. The first modification is to obtain the product of the matrices using Boolean unions of rows instead of the multiplication technique previously demonstrated to obtain a power of an adjacency matrix. To show how the Boolean union of rows can replace the standard matrix multiplication, consider the definition of Boolean matrix multiplication, Eq. (2), which can be expanded to... 

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