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- W1963645976 abstract "Modularly assembled combinatorial libraries are often used to identify ligands that bind to and modulate the function of a protein or a nucleic acid. Much of the data from screening these compounds, however, is not efficiently utilized to define structure-activity relationships (SAR). If SAR data are accurately constructed, it can enable the design of more potent binders. Herein, we describe a computer program called Privileged Chemical Space Predictor (PCSP) that statistically determines SAR from high-throughput screening (HTS) data and then identifies features in small molecules that predispose them for binding a target. Features are scored for statistical significance and can be utilized to design improved second generation compounds or more target-focused libraries. The program's utility is demonstrated through analysis of a modularly assembled peptoid library that previously was screened for binding to and inhibiting a group I intron RNA from the fungal pathogen Candida albicans." @default.
- W1963645976 created "2016-06-24" @default.
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- W1963645976 date "2010-02-01" @default.
- W1963645976 modified "2023-09-27" @default.
- W1963645976 title "The Privileged Chemical Space Predictor (pcsp): A computer program that identifies privileged chemical space from screens of modularly assembled chemical libraries" @default.
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- W1963645976 doi "https://doi.org/10.1016/j.bmcl.2010.01.017" @default.
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