Comparison of Combinatorial Fragment Spaces and Its Application to Ultralarge Make-on-Demand Compound Catalogs
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.1c01378
Abstract: The set of chemical compounds shared by two or more chemical libraries is assessed routinely as means of comparing these libraries for various applications. Traditionally this is achieved by comparing the members of the chemical… read more here.
Keywords: comparison combinatorial; fragment spaces; chemical libraries; combinatorial fragment ... See more keywords
Calculating and Optimizing Physicochemical Property Distributions of Large Combinatorial Fragment Spaces
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c00334
Abstract: The distributions of physicochemical property values, like the octanol-water partition coefficient, are routinely calculated to describe and compare virtual chemical libraries. Traditionally, these distributions are derived by processing each member of a library individually and… read more here.
Keywords: fragment spaces; physicochemical property; property distributions; combinatorial fragment ... See more keywords