Libraries optimization goal

Several other approaches with the goal of simultaneous optimization of several criteria have been reported. One such approach is the generation of a library that is both focused and diverse via the dual fingerprint metric described by Bajorath [94], In this method, individual compounds are randomly generated and their similarity to a known inhibitor is evaluated by comparison of their minifingerprints [95] using the Tanimoto coefficient. Those molecules that are above a similarity threshold are then... 

To illustrate the functionality of the system a validation library was prepared and introduced into the reactor system. With the goal of achieving an optimal fluid distribution with a minimal pressure drop over the 96 reactor channels we used multichannel ceramic bodies ( miniliths ) as supports, which are impregnated with the corresponding catalyst precursor solutions in an automatic manner (for suitable technical solutions see Section 2). At each of the 96 reactor positions, a candidate material modified by impregnation is available for testing. The shadowed scheme... 

With the goal of making library design tools widely available to medicinal chemists throughout Merck s Research Laboratories, a web-based library design platform was developed. The web-based method allows users from anywhere on the Merck intranet to access the latest versions of the code without downloading and installing specialized software and allows the developers to restructure and optimize code in response to user feedback and system load. 

The optimal size of the mutant library is a parameter that has immediate physical meaning. A more challenging parameter to define is the quality of the library. For example, quality can be broadly interpreted as the structural robustness or the fraction of positive mutants. The short-term goal is to produce a library that maximizes the probability of finding fitter mutants and the long-term goal is to maximize the total fitness improvement after multiple generations. Research in statistical mechanics and information theory has introduced methods that can be used to quantify the quality of a mutant library. 

After the library development process passes the stage of development and optimization of chemical reactions, the requirement of high throughput becomes more and more important. Usually, hundreds of samples need to be analyzed for evaluation of building blocks and the characterization of the full production library requires analysis of thousands of samples. At this moment detailed structural analysis of synthesized compounds is substituted by confirmation of the fact that intended compound has been synthesized. Purity assessment and quantification of intended compounds are the other two goals of analysis. 

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