Fast Substructure Search in Combinatorial Library Spaces.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.3c00290
Abstract: We present an efficient algorithm for substructure search in combinatorial libraries defined by synthons, i.e., substructures with connection points. Our method improves on existing approaches by introducing powerful heuristics and fast fingerprint screening to quickly… read more here.
Keywords: combinatorial libraries; substructure; search combinatorial; substructure search ... See more keywords
Toward in Silico Modeling of Dynamic Combinatorial Libraries
Sign Up to like & getrecommendations! Published in 2022 at "ACS Central Science"
DOI: 10.1021/acscentsci.2c00048
Abstract: Dynamic combinatorial libraries (DCLs) display adaptive behavior, enabled by the reversible generation of their molecular constituents from building blocks, in response to external effectors, e.g., protein receptors. So far, chemoinformatics has not yet been used… read more here.
Keywords: dynamic combinatorial; modeling dynamic; combinatorial libraries; toward silico ... See more keywords
Unnatural cyclodextrins can be accessed from enzyme-mediated dynamic combinatorial libraries.
Sign Up to like & getrecommendations! Published in 2022 at "Chemical communications"
DOI: 10.1039/d1cc06452e
Abstract: Dynamic systems of cyclodextrins (CDs) enabled by a native cyclodextrin glucanotransferase (CGTase) can incorporate unnatural glucopyranose-derived building blocks, expanding the applicability of enzyme-mediated dynamic combinatorial chemistry by using synthetically modified substrates. Starting dynamic combinatorial libraries… read more here.
Keywords: unnatural cyclodextrins; dynamic combinatorial; combinatorial libraries; mediated dynamic ... See more keywords
Dynamic combinatorial libraries of a dimercapto-pillar[5]arene.
Sign Up to like & getrecommendations! Published in 2022 at "Chemical communications"
DOI: 10.1039/d2cc02752f
Abstract: We report the synthesis and dynamic covalent chemistry (DCvC) of an A1/A2-dimercapto-functionalized pillar[5]arene (Di-SH-P5). The introduction of thiol moieties into this macrocyclic host makes it an effective building block for making a dynamic combinatorial library… read more here.
Keywords: dynamic combinatorial; combinatorial libraries; pillar arene; libraries dimercapto ... See more keywords
Multiplexed Competitive Screening of One-Bead-One-Component Combinatorial Libraries Using a ClonePix 2 Colony Sorter
Sign Up to like & getrecommendations! Published in 2019 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms20205119
Abstract: Screening solid-phase combinatorial libraries of bioactive compounds against fluorescently labeled target biomolecules is an established technology in ligand and drug discovery. Rarely, however, do screening methods include comprehensive strategies—beyond mere library blocking and competitive screening—to… read more here.
Keywords: clonepix colony; using clonepix; competitive screening; clonepix ... See more keywords