Design knowledge library

It is remarkable that only two descriptors were needed in this method. However, this equation is mostly only of historical interest as it is of little use in modem dmg and combinatorial library design because it requires a knowledge of the compound s experimental melting point which is not available for virtual compounds. Several methods exist for estimating log P [1-14], but only a few inroads have been made into the estimation of melting points. The melting point is a key index of the cohesive interactions in the solid and is still difficult to estimate. 

Knowledge-based data mining algorithms used for correlation of molecular properties with specific activities play an increasingly significant role in modern strategies of chemical library design as relatively inexpensive, yet comprehensive tools. The ability to identify compounds with the desired... 

This second approach is based on pre-existing knowledge of catalysis with the assistance of design of experiment (DoE) tools for library design and performance... 

The recent emphasis in library design is directed towards the design of smaller, more focused libraries that incorporate as much information about the therapeutic target as possible. The amount of knowledge available will vary from one project to another. In some cases, the 3-D structure of the protein... 

Since the introduction of combinatorial chemistry techniques, the emphasis has shifted from the design of large diverse libraries towards smaller more focused libraries. Indeed, as the number of protein crystal structures that are available has increased, so too has the interest in using this structural knowledge for combinatorial library design, compound acquisition programmes and virtual screening. This trend is likely to continue in the near future. 

Knowledge-based Combinatorial Library Design Strategies I 155... 

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