Screen libraries

Lavrador K, Murphy B, Saunders J, Struthers S, Wang X, Williams J. A screening library for peptide activated G-protein coupled receptors. 1. The test set. J Med Ghent 2004 47 6864-74. 

A number of commercial expert systems have been applied to screen drug libraries. For instance, DEREK, TOPKAT, MultiCASE, and many other systems all have possibilities in this regard. However, it should be noted that for broad screening only compounds with toxicity associated with them can be identified, and hence these are very crude measures of hazard assessment. The use of expert systems to screen libraries is fraught with dangers, not least that no performance statistics are available for these systems being used for such an application. It is also highly probable that the vast majority of predic-... 

Precipitation of compound from a DMSO stock is an issue of compound solubility in DMSO [14]. However, operationally, most organizations dissolving compounds in DMSO do not encounter problems in the solubilization process. This apparent paradox is explained by the issue of amorphous compounds. The vast majority of compounds solubilized into DMSO stocks are amorphous and inherently more soluble in DMSO (as previously discussed). The vast majority of the same compounds precipitating from DMSO are crystalline and much less soluble in DMSO (as previously discussed). The problem of compounds precipitating from DMSO occurs because so many compounds entering into screening libraries are amorphous. The precipitation of compounds from DMSO would be far less of a problem if screening compounds were entirely crystalline as they were 20 years ago. Quite simply DMSO insoluble crystalline compounds would never have been successfully dissolved in DMSO in the first place. 

Verheij, H. J. Leadlikeness and structural diversity of synthetic screening libraries. Mol. Diversity 2006, VIO, 377-388. 

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