Drug-likeness criteria

To maximize the chances of success, it is necessary to build in drug-like properties. One of the drug-like criteria adopted is the Lipinski Rule of 5 — so named because of its emphasis on the number 5 and multiples of 5. The rule states that potential drug candidates are likely to have poor absorption and permeability if they have ... 

Additionally, the Maybridge compound library (Version 2003, containing 59194 compounds) is converted into multi-conformational format and screened, analyzing the resulting hit lists for their accordance with the Lipinski drug-likeness criteria as applied to the PDB ligand database. A maximum mol weight of... 

The challenge in the synthesis of chemical libraries is the vast number of different, potentially drug-like small molecules which is estimated to be as high as 1060. As all of these molecules can never be synthesized and tested, it is essential to define criteria for the composition of libraries spanning the biologically relevant areas of the chemical space most efficiently. An important criterion of a compound library is its chemical diversity, a term describing the similarity or dissimilarity of all library components. Thus, chemical diversity expresses how well a library represents all theoretical possibilities within the chemical property space. A library with low... 

Molecular weight. This is a two-part criterion, as both the absolute molecular weight and its uniqueness are important for each building block. The first of these is particularly important in the context of libraries focused on drug-like molecules, since one generally wants to keep the total molecular weight low. Uniqueness is critical if one plans to employ mass spectrometry for analysis of library results. 

Just-in-time delivery in an environment like this means that in order to build an order with variety or a new combination of treatments in a medical drug, every component must be in place on time and in good condition, which is a very difficult criterion to satisfy. 

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