Matches in SemOpenAlex for { <https://semopenalex.org/work/W2886036738> ?p ?o ?g. }
- W2886036738 endingPage "1959" @default.
- W2886036738 startingPage "1959" @default.
- W2886036738 abstract "Pharmacophore models are an accurate and minimal tridimensional abstraction of intermolecular interactions between chemical structures, usually derived from a group of molecules or from a ligand-target complex. Only a limited amount of solutions exists to model comprehensive pharmacophores using the information of a particular target structure without knowledge of any binding ligand. In this work, an automated and customable tool for truly target-focused (T²F) pharmacophore modeling is introduced. Key molecular interaction fields of a macromolecular structure are calculated using the AutoGRID energy functions. The most relevant points are selected by a newly developed filtering cascade and clustered to pharmacophore features with a density-based algorithm. Using five different protein classes, the ability of this method to identify essential pharmacophore features was compared to structure-based pharmacophores derived from ligand-target interactions. This method represents an extremely valuable instrument for drug design in a situation of scarce ligand information available, but also in the case of underexplored therapeutic targets, as well as to investigate protein allosteric pockets and protein-protein interactions." @default.
- W2886036738 created "2018-08-22" @default.
- W2886036738 creator A5019162835 @default.
- W2886036738 creator A5052721370 @default.
- W2886036738 creator A5057416678 @default.
- W2886036738 date "2018-08-06" @default.
- W2886036738 modified "2023-10-02" @default.
- W2886036738 title "Truly Target-Focused Pharmacophore Modeling: A Novel Tool for Mapping Intermolecular Surfaces" @default.
- W2886036738 cites W105910878 @default.
- W2886036738 cites W1491938055 @default.
- W2886036738 cites W1526066878 @default.
- W2886036738 cites W1605578858 @default.
- W2886036738 cites W1968453663 @default.
- W2886036738 cites W1970799005 @default.
- W2886036738 cites W1971480498 @default.
- W2886036738 cites W1973205046 @default.
- W2886036738 cites W1975711553 @default.
- W2886036738 cites W1983194490 @default.
- W2886036738 cites W1985598247 @default.
- W2886036738 cites W2002492179 @default.
- W2886036738 cites W2013638340 @default.
- W2886036738 cites W2014648178 @default.
- W2886036738 cites W2022214219 @default.
- W2886036738 cites W2025458374 @default.
- W2886036738 cites W2028294691 @default.
- W2886036738 cites W2031194866 @default.
- W2886036738 cites W2037646943 @default.
- W2886036738 cites W2040617462 @default.
- W2886036738 cites W2052314111 @default.
- W2886036738 cites W2058978311 @default.
- W2886036738 cites W2064514012 @default.
- W2886036738 cites W2066580628 @default.
- W2886036738 cites W2070756053 @default.
- W2886036738 cites W2080653934 @default.
- W2886036738 cites W2087448351 @default.
- W2886036738 cites W2100598991 @default.
- W2886036738 cites W2102513649 @default.
- W2886036738 cites W2105668062 @default.
- W2886036738 cites W2117254509 @default.
- W2886036738 cites W2127570942 @default.
- W2886036738 cites W2127760066 @default.
- W2886036738 cites W2130479394 @default.
- W2886036738 cites W2131053638 @default.
- W2886036738 cites W2133838855 @default.
- W2886036738 cites W2134967712 @default.
- W2886036738 cites W2135683724 @default.
- W2886036738 cites W2147421370 @default.
- W2886036738 cites W2157004511 @default.
- W2886036738 cites W2162606439 @default.
- W2886036738 cites W2163816950 @default.
- W2886036738 cites W2164088236 @default.
- W2886036738 cites W2165509651 @default.
- W2886036738 cites W2166674455 @default.
- W2886036738 cites W2190794718 @default.
- W2886036738 cites W2204075485 @default.
- W2886036738 cites W2208203352 @default.
- W2886036738 cites W2211224366 @default.
- W2886036738 cites W2419353873 @default.
- W2886036738 cites W2462018723 @default.
- W2886036738 cites W2483704935 @default.
- W2886036738 cites W2530559295 @default.
- W2886036738 cites W2532617145 @default.
- W2886036738 cites W2764032754 @default.
- W2886036738 cites W2764282369 @default.
- W2886036738 cites W2791653366 @default.
- W2886036738 doi "https://doi.org/10.3390/molecules23081959" @default.
- W2886036738 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6222449" @default.
- W2886036738 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30082611" @default.
- W2886036738 hasPublicationYear "2018" @default.
- W2886036738 type Work @default.
- W2886036738 sameAs 2886036738 @default.
- W2886036738 citedByCount "29" @default.
- W2886036738 countsByYear W28860367382018 @default.
- W2886036738 countsByYear W28860367382019 @default.
- W2886036738 countsByYear W28860367382020 @default.
- W2886036738 countsByYear W28860367382021 @default.
- W2886036738 countsByYear W28860367382022 @default.
- W2886036738 countsByYear W28860367382023 @default.
- W2886036738 crossrefType "journal-article" @default.
- W2886036738 hasAuthorship W2886036738A5019162835 @default.
- W2886036738 hasAuthorship W2886036738A5052721370 @default.
- W2886036738 hasAuthorship W2886036738A5057416678 @default.
- W2886036738 hasBestOaLocation W28860367381 @default.
- W2886036738 hasConcept C103697762 @default.
- W2886036738 hasConcept C116569031 @default.
- W2886036738 hasConcept C166342909 @default.
- W2886036738 hasConcept C170493617 @default.
- W2886036738 hasConcept C181199279 @default.
- W2886036738 hasConcept C185592680 @default.
- W2886036738 hasConcept C41008148 @default.
- W2886036738 hasConcept C55493867 @default.
- W2886036738 hasConcept C56173144 @default.
- W2886036738 hasConcept C70721500 @default.
- W2886036738 hasConcept C71240020 @default.
- W2886036738 hasConcept C74187038 @default.
- W2886036738 hasConcept C86803240 @default.
- W2886036738 hasConceptScore W2886036738C103697762 @default.
- W2886036738 hasConceptScore W2886036738C116569031 @default.