Metric-designed library

Library metrics lead us to believe that only certain classes of compounds can ever be seriously considered as potentially becoming drugs. Druglikeness, novelty, and diversity can become such awful mantras that we will miss the blue sky quantum leaps into new drug types. Even today, there is still room in the screening programs of some companies for compounds that are quite remote from the metric-designed library. 

In this chapter we focused on metrics designed to improve the quality of a compound library. Each metric can be rationalized most can be measured. Serendipity is not necessarily... 

Menard, P.R., Lewis, R.A., and Mason, J.S. Chemistry space metrics in diversity analysis, library design, and compound selection. J. Comput. Chem. Inf. Sci. 1998, 38, 1204-1213. 

XuE, L, Godden, J.W., Stahura, F.L, and Bajorath, J. A dual fingerprint-based metric for the design of focused compound libraries and analogs. 

W., Mills, J. E., Withka, J. M. (2010) Design of a multi-purpose fragment screening library using molecular complexity and orthogonal diversity metrics. / Comput-Aided Mol Des. Manuscript in preparation. 

Chemistry space metrics have been used at Rhone-Poulenc Rorer for diversity analysis, library design, and compound selection (59,80) using DiverseSolutionsto generate a "universal" chemistry space for use as a standard for profiling structural sets of interest. The complementarity of three different diversity measures for comparing and profiling compound collections (a corporate database, com-... 

Menard, RR., Mason, J.S., Morize, I. and Bauerschmidt, S. (1998b). Chemistry Space metrics in Diversity Analysis, Library Design, and Compound Selection. J.Chem.Inf.Comput.Sci., 38, 1204-1213. 

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