Matches in SemOpenAlex for { <https://semopenalex.org/work/W4385637863> ?p ?o ?g. }
- W4385637863 abstract "Abstract While the Protein Data Bank (PDB) contains a wealth of structural information on ligands bound to macromolecules, their analysis can be challenging due to the large amount and diversity of data. Here, we present PDBe CCDUtils, a versatile toolkit for processing and analysing small molecules from the PDB in PDBx/mmCIF format. PDBe CCDUtils provides streamlined access to all the metadata for small molecules in the PDB and offers a set of convenient methods to compute various properties using RDKit, such as 2D depictions, 3D conformers, physicochemical properties, scaffolds, common fragments and cross-references to small molecule databases using UniChem. The toolkit also provides methods for identifying all the covalently attached chemical components in a macromolecular structure and calculating similarity among small molecules. By providing a broad range of functionality, PDBe CCDUtils caters to the needs of researchers in cheminformatics, structural biology, bioinformatics and computational chemistry." @default.
- W4385637863 created "2023-08-08" @default.
- W4385637863 creator A5021053287 @default.
- W4385637863 creator A5028309308 @default.
- W4385637863 creator A5033571581 @default.
- W4385637863 creator A5037780494 @default.
- W4385637863 creator A5039912173 @default.
- W4385637863 creator A5042460017 @default.
- W4385637863 creator A5045063601 @default.
- W4385637863 creator A5054254768 @default.
- W4385637863 creator A5057704514 @default.
- W4385637863 creator A5069269214 @default.
- W4385637863 date "2023-08-07" @default.
- W4385637863 modified "2023-09-24" @default.
- W4385637863 title "PDBe CCDUtils: an RDKit-based toolkit for handling and analysing small molecules in the Protein Data Bank" @default.
- W4385637863 cites W1892156398 @default.
- W4385637863 cites W1937222985 @default.
- W4385637863 cites W1978769714 @default.
- W4385637863 cites W1995808589 @default.
- W4385637863 cites W2004607992 @default.
- W4385637863 cites W2008763023 @default.
- W4385637863 cites W2022476850 @default.
- W4385637863 cites W2040535930 @default.
- W4385637863 cites W2052074731 @default.
- W4385637863 cites W2060531713 @default.
- W4385637863 cites W2109476464 @default.
- W4385637863 cites W2114363966 @default.
- W4385637863 cites W2135805337 @default.
- W4385637863 cites W2157728632 @default.
- W4385637863 cites W2196777184 @default.
- W4385637863 cites W2767512731 @default.
- W4385637863 cites W2801555904 @default.
- W4385637863 cites W2898210859 @default.
- W4385637863 cites W2900090807 @default.
- W4385637863 cites W2911404893 @default.
- W4385637863 cites W2973523639 @default.
- W4385637863 cites W2991090734 @default.
- W4385637863 cites W3103145119 @default.
- W4385637863 cites W3130746194 @default.
- W4385637863 cites W3215918055 @default.
- W4385637863 cites W4200353319 @default.
- W4385637863 cites W4205649640 @default.
- W4385637863 cites W4224303521 @default.
- W4385637863 cites W4229042017 @default.
- W4385637863 cites W4252663942 @default.
- W4385637863 cites W4285505685 @default.
- W4385637863 cites W4307468223 @default.
- W4385637863 cites W4367049415 @default.
- W4385637863 cites W3205563406 @default.
- W4385637863 doi "https://doi.org/10.1101/2023.08.04.552003" @default.
- W4385637863 hasPublicationYear "2023" @default.
- W4385637863 type Work @default.
- W4385637863 citedByCount "0" @default.
- W4385637863 crossrefType "posted-content" @default.
- W4385637863 hasAuthorship W4385637863A5021053287 @default.
- W4385637863 hasAuthorship W4385637863A5028309308 @default.
- W4385637863 hasAuthorship W4385637863A5033571581 @default.
- W4385637863 hasAuthorship W4385637863A5037780494 @default.
- W4385637863 hasAuthorship W4385637863A5039912173 @default.
- W4385637863 hasAuthorship W4385637863A5042460017 @default.
- W4385637863 hasAuthorship W4385637863A5045063601 @default.
- W4385637863 hasAuthorship W4385637863A5054254768 @default.
- W4385637863 hasAuthorship W4385637863A5057704514 @default.
- W4385637863 hasAuthorship W4385637863A5069269214 @default.
- W4385637863 hasBestOaLocation W43856378631 @default.
- W4385637863 hasConcept C103278499 @default.
- W4385637863 hasConcept C115961682 @default.
- W4385637863 hasConcept C119145174 @default.
- W4385637863 hasConcept C124101348 @default.
- W4385637863 hasConcept C136764020 @default.
- W4385637863 hasConcept C147597530 @default.
- W4385637863 hasConcept C154945302 @default.
- W4385637863 hasConcept C161624437 @default.
- W4385637863 hasConcept C177264268 @default.
- W4385637863 hasConcept C185592680 @default.
- W4385637863 hasConcept C199360897 @default.
- W4385637863 hasConcept C204389451 @default.
- W4385637863 hasConcept C23123220 @default.
- W4385637863 hasConcept C2522767166 @default.
- W4385637863 hasConcept C41008148 @default.
- W4385637863 hasConcept C47701112 @default.
- W4385637863 hasConcept C55493867 @default.
- W4385637863 hasConcept C65556437 @default.
- W4385637863 hasConcept C68762167 @default.
- W4385637863 hasConcept C70721500 @default.
- W4385637863 hasConcept C71240020 @default.
- W4385637863 hasConcept C86803240 @default.
- W4385637863 hasConcept C93518851 @default.
- W4385637863 hasConceptScore W4385637863C103278499 @default.
- W4385637863 hasConceptScore W4385637863C115961682 @default.
- W4385637863 hasConceptScore W4385637863C119145174 @default.
- W4385637863 hasConceptScore W4385637863C124101348 @default.
- W4385637863 hasConceptScore W4385637863C136764020 @default.
- W4385637863 hasConceptScore W4385637863C147597530 @default.
- W4385637863 hasConceptScore W4385637863C154945302 @default.
- W4385637863 hasConceptScore W4385637863C161624437 @default.
- W4385637863 hasConceptScore W4385637863C177264268 @default.
- W4385637863 hasConceptScore W4385637863C185592680 @default.
- W4385637863 hasConceptScore W4385637863C199360897 @default.
- W4385637863 hasConceptScore W4385637863C204389451 @default.