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Optimal diversity

Direct sampling methods, which try to obtain a subset of optimally diverse compounds from an available pool by directly analyzing the diversity of the selected molecules [75,76]. [Pg.364]

POETTER, T. and Matter, H. Design and evaluation of optimally diverse compound subsets from chemical structure databases. Book of Abstracts, 213th ACS National Meeting. San Francisco, 1997, 1431-1436. [Pg.193]

Gillet, V.J., Willett, P., Bradshaw, J., and Green, D.V.S. Selecting combinatorial libraries to optimize diversity and physical properties. [Pg.197]

It has been proposed that a sparse matrix provides superior coverage to the selection of apparently optimal diversity reagents. However, the final collection of molecules that... [Pg.407]

In the context of general screening, computational library design involves the selection of a subset of compounds that are optimally diverse and representative of available classes of compounds, leading to a non-redundant chemical library for biological testing. Methods reported in the literature include... [Pg.380]

Fragments selected for optimal diversity using UNITY fingerprints... [Pg.51]

The unique chemistry was adapted to use in combinatorial synthesis and was complemented by in silico technologies for the rational design of libraries, in order to optimize diversity of building blocks, obtain molecules with remarkable enzymatic stability, but also to get information from analysis of i.e. conformational constrains, molecular rigidity, size, charge, and hydrophobicity. [Pg.45]

Matter H, Selecting optimally diverse compounds from structural databases A validation study of two-dimensional and three-dimensional molecular descriptors, J. Med. Chem., 40 1219-1229, 1997. [Pg.366]

In practice, an HTS collection of microclusters around diverse scaffolds provides a certain redundancy in noisy primary HTS data and facilitates the data analysis methods described above to identify active series. Recent library design efforts have shifted away from the optimal diversity approach and focus more on scaffold representation, high quality lead-like (Hann and Oprea, 2004) compounds, synthetic feasibility, and smart focused libraries to provide the best starting points for medicinal chemistry (Davies, Glick, and Jenkins 2006 Schnur, 2008). [Pg.256]

Ostermeier M (2003) Synthetic gene libraries in search of the optimal diversity. Trends Biotechnol 21 244—247... [Pg.130]

An optimally diverse compound library for biological random screening would be a collection of representatives from a variety of compound clusters of similar molecules. Thus, the first step is to cluster molecules according to their similarity and composing afterwards a diverse set. The central task to solve this problem, for all kinds of molecules, is the identification of suitable molecular descriptors. [Pg.111]

Optimal Diverse Subset Mean Tanimoto = 0.73 Diverse Subset vs Commercial Database Mean Tanimoto = 0.4... [Pg.121]

Matter, H. (1997). Selecting Optimally Diverse Compounds from Structure Databases. A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors. J.Med.Chem., 40,1219-1229. [Pg.613]

Diverse sets of building blocks do not lead necessarily to an optimized diversity of the resulting library. The properties of the assembled final molecules are not a simple sum of the fragment properties. Especially physico-chemical constants (e.g., lipophi-licity, basicity, etc.) depend very much on interactions between structural fragments. It has been shown that assessing the diversity of the enumerated library leads to significantly more diverse libraries than from assessing merely the diversity of the reactants [129, 130]. [Pg.595]

Property filters are a particular implementation of partitioning methods they are used to select drug-like or lead-like compounds from large chemical libraries. Like the cell-based methods, these filters are based on a partition of the chemical space but each selected molecular descriptor is divided into only two or three subranges of values. While property filters mainly aim at optimizing drug-likeness, cell-based methods at optimizing diversity of chemical libraries. [Pg.87]


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