Matches in SemOpenAlex for { <https://semopenalex.org/work/W4313907576> ?p ?o ?g. }
Showing items 1 to 99 of
99
with 100 items per page.
- W4313907576 abstract "Abstract Exploring new ways to represent and discover organic molecules is critical to the development of new therapies. Fingerprinting algorithms are used to encode or machine-read organic molecules. Molecular encodings facilitate the computation of distance and similarity measurements to support tasks such as similarity search or virtual screening. Motivated by the ubiquity of carbon and the emerging structured patterns, we propose a parametric approach for molecular encodings using carbon-based multilevel atomic neighborhoods. It implements a walk along the carbon chain of a molecule to compute different representations of the neighborhoods in the form of a binary or numerical array that can later be exported into an image. Applied to the task of binary peptide classification, the evaluation was performed by using forty-nine encodings of twenty-nine data sets from various biomedical fields, resulting in well over 1421 machine learning models. By design, the parametric approach is domain- and task-agnostic and scopes all organic molecules including unnatural and exotic amino acids as well as cyclic peptides. Applied to peptide classification, our results point to a number of promising applications and extensions. The parametric approach was developed as a Python package (cmangoes), the source code and documentation of which can be found at https://github.com/ghattab/cmangoes and https://doi.org/10.5281/zenodo.7483771." @default.
- W4313907576 created "2023-01-10" @default.
- W4313907576 creator A5001370412 @default.
- W4313907576 creator A5060650201 @default.
- W4313907576 creator A5079599718 @default.
- W4313907576 creator A5079991493 @default.
- W4313907576 creator A5084574821 @default.
- W4313907576 date "2023-01-10" @default.
- W4313907576 modified "2023-10-14" @default.
- W4313907576 title "A parametric approach for molecular encodings using multilevel atomic neighborhoods applied to peptide classification" @default.
- W4313907576 cites W1983478747 @default.
- W4313907576 cites W1984865885 @default.
- W4313907576 cites W1990451437 @default.
- W4313907576 cites W1995436312 @default.
- W4313907576 cites W2006575776 @default.
- W4313907576 cites W2059764020 @default.
- W4313907576 cites W2065431938 @default.
- W4313907576 cites W2099195105 @default.
- W4313907576 cites W2110114082 @default.
- W4313907576 cites W2114010544 @default.
- W4313907576 cites W2140239055 @default.
- W4313907576 cites W2168480393 @default.
- W4313907576 cites W2169678694 @default.
- W4313907576 cites W2779829070 @default.
- W4313907576 cites W2901719664 @default.
- W4313907576 cites W2920054351 @default.
- W4313907576 cites W2942649361 @default.
- W4313907576 cites W2952510283 @default.
- W4313907576 cites W3009631698 @default.
- W4313907576 cites W3092696550 @default.
- W4313907576 cites W3110901318 @default.
- W4313907576 cites W3164396614 @default.
- W4313907576 cites W3177545261 @default.
- W4313907576 cites W3214130279 @default.
- W4313907576 cites W817910744 @default.
- W4313907576 doi "https://doi.org/10.1093/nargab/lqac103" @default.
- W4313907576 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36632611" @default.
- W4313907576 hasPublicationYear "2023" @default.
- W4313907576 type Work @default.
- W4313907576 citedByCount "0" @default.
- W4313907576 crossrefType "journal-article" @default.
- W4313907576 hasAuthorship W4313907576A5001370412 @default.
- W4313907576 hasAuthorship W4313907576A5060650201 @default.
- W4313907576 hasAuthorship W4313907576A5079599718 @default.
- W4313907576 hasAuthorship W4313907576A5079991493 @default.
- W4313907576 hasAuthorship W4313907576A5084574821 @default.
- W4313907576 hasBestOaLocation W43139075761 @default.
- W4313907576 hasConcept C105795698 @default.
- W4313907576 hasConcept C11413529 @default.
- W4313907576 hasConcept C117251300 @default.
- W4313907576 hasConcept C147597530 @default.
- W4313907576 hasConcept C154945302 @default.
- W4313907576 hasConcept C185592680 @default.
- W4313907576 hasConcept C199360897 @default.
- W4313907576 hasConcept C33923547 @default.
- W4313907576 hasConcept C41008148 @default.
- W4313907576 hasConcept C45374587 @default.
- W4313907576 hasConcept C48372109 @default.
- W4313907576 hasConcept C519991488 @default.
- W4313907576 hasConcept C56666940 @default.
- W4313907576 hasConcept C68762167 @default.
- W4313907576 hasConcept C80444323 @default.
- W4313907576 hasConcept C94375191 @default.
- W4313907576 hasConceptScore W4313907576C105795698 @default.
- W4313907576 hasConceptScore W4313907576C11413529 @default.
- W4313907576 hasConceptScore W4313907576C117251300 @default.
- W4313907576 hasConceptScore W4313907576C147597530 @default.
- W4313907576 hasConceptScore W4313907576C154945302 @default.
- W4313907576 hasConceptScore W4313907576C185592680 @default.
- W4313907576 hasConceptScore W4313907576C199360897 @default.
- W4313907576 hasConceptScore W4313907576C33923547 @default.
- W4313907576 hasConceptScore W4313907576C41008148 @default.
- W4313907576 hasConceptScore W4313907576C45374587 @default.
- W4313907576 hasConceptScore W4313907576C48372109 @default.
- W4313907576 hasConceptScore W4313907576C519991488 @default.
- W4313907576 hasConceptScore W4313907576C56666940 @default.
- W4313907576 hasConceptScore W4313907576C68762167 @default.
- W4313907576 hasConceptScore W4313907576C80444323 @default.
- W4313907576 hasConceptScore W4313907576C94375191 @default.
- W4313907576 hasIssue "1" @default.
- W4313907576 hasLocation W43139075761 @default.
- W4313907576 hasLocation W43139075762 @default.
- W4313907576 hasLocation W43139075763 @default.
- W4313907576 hasOpenAccess W4313907576 @default.
- W4313907576 hasPrimaryLocation W43139075761 @default.
- W4313907576 hasRelatedWork W179869519 @default.
- W4313907576 hasRelatedWork W2075692164 @default.
- W4313907576 hasRelatedWork W2100563036 @default.
- W4313907576 hasRelatedWork W2114326383 @default.
- W4313907576 hasRelatedWork W2327204559 @default.
- W4313907576 hasRelatedWork W2391200010 @default.
- W4313907576 hasRelatedWork W3129254793 @default.
- W4313907576 hasRelatedWork W4281786772 @default.
- W4313907576 hasRelatedWork W4312626352 @default.
- W4313907576 hasRelatedWork W4386623893 @default.
- W4313907576 hasVolume "5" @default.
- W4313907576 isParatext "false" @default.
- W4313907576 isRetracted "false" @default.
- W4313907576 workType "article" @default.