Property-based library design

Structure-Based and Property-Compliant Library Design of 11P-HSD1 Adamantyl Amide Inhibitors... 

Product-based library design involves a more complex optimization procedure, which we term combinatorial optimization, where the reagent selection is optimized against the properties of the corresponding products. In this scheme, the combinatorial nature of the sublibrary is maintained through combinatorial constraints, while evaluation of diversity, focusing, or other criteria... 

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... 

S. A., Okun, L, Ivashchenko, A.A., and Savchuk, N.P. Property-based design of GPCR-targeted library./. Chem. Inf. Comput. Sci. 2002, 42, 1332-1342. 

SELECT has been designed to allow optimization of a variety of different objectives. Diversity (and similarity) is optimized using functions either based on pairwise dissimilarities and fingerprints or using cell-based measures. The physicochemical properties of libraries are optimized by minimizing the dif-... 

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