Matches in SemOpenAlex for { <https://semopenalex.org/work/W4200534198> ?p ?o ?g. }
Showing items 1 to 92 of
92
with 100 items per page.
- W4200534198 abstract "The transmittable spread of viral coronavirus (SARS-CoV-2) has resulted in a significant rise in global mortality. Due to lack of effective treatment, our aim is to generate a highly potent active molecule that can bind with the protein structure of SARS-CoV-2. Different machine learning and deep learning approaches have been proposed for molecule generation; however, most of these approaches represent the drug molecule and protein structure in 1D sequence, ignoring the fact that molecules are by nature in 3D structure, and because of this many critical properties are lost. In this work, a framework is proposed that takes account of both tertiary and sequential representations of molecules and proteins using Gated Graph Neural Network (GGNN), Knowledge graph, and Early Fusion approach. The generated molecules from GGNN are screened using Knowledge Graph to reduce the search space by discarding the non-binding molecules before being fed into the Early Fusion model. Further, the binding affinity score of the generated molecule is predicted using the early fusion approach. Experimental result shows that our framework generates valid and unique molecules with high accuracy while preserving the chemical properties. The use of a knowledge graph claims that the entire generated dataset of molecules was reduced by roughly 96% while retaining more than 85% of good binding desirable molecules and the rejection of more than 99% of fruitless molecules. Additionally, the framework was tested with two of the SARS-CoV-2 viral proteins: RNA-dependent-RNA polymerase (RdRp) and 3C-like protease (3CLpro)." @default.
- W4200534198 created "2021-12-31" @default.
- W4200534198 creator A5039651576 @default.
- W4200534198 creator A5056370006 @default.
- W4200534198 creator A5075138847 @default.
- W4200534198 creator A5081123737 @default.
- W4200534198 date "2021-12-18" @default.
- W4200534198 modified "2023-09-27" @default.
- W4200534198 title "Generating novel molecule for target protein (SARS-CoV-2) using drug–target interaction based on graph neural network" @default.
- W4200534198 cites W2022476850 @default.
- W4200534198 cites W2060531713 @default.
- W4200534198 cites W2086286404 @default.
- W4200534198 cites W2153838454 @default.
- W4200534198 cites W2171291163 @default.
- W4200534198 cites W2200017991 @default.
- W4200534198 cites W2746340587 @default.
- W4200534198 cites W2785947426 @default.
- W4200534198 cites W2949867299 @default.
- W4200534198 cites W2963445908 @default.
- W4200534198 cites W2971227267 @default.
- W4200534198 cites W2989615256 @default.
- W4200534198 cites W2991736596 @default.
- W4200534198 cites W2999044305 @default.
- W4200534198 cites W3009999522 @default.
- W4200534198 cites W3032123378 @default.
- W4200534198 cites W3096561213 @default.
- W4200534198 cites W3116865743 @default.
- W4200534198 cites W3117105764 @default.
- W4200534198 cites W3127579042 @default.
- W4200534198 cites W3175786839 @default.
- W4200534198 cites W3186714300 @default.
- W4200534198 doi "https://doi.org/10.1007/s13721-021-00351-1" @default.
- W4200534198 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34956815" @default.
- W4200534198 hasPublicationYear "2021" @default.
- W4200534198 type Work @default.
- W4200534198 citedByCount "5" @default.
- W4200534198 countsByYear W42005341982022 @default.
- W4200534198 countsByYear W42005341982023 @default.
- W4200534198 crossrefType "journal-article" @default.
- W4200534198 hasAuthorship W4200534198A5039651576 @default.
- W4200534198 hasAuthorship W4200534198A5056370006 @default.
- W4200534198 hasAuthorship W4200534198A5075138847 @default.
- W4200534198 hasAuthorship W4200534198A5081123737 @default.
- W4200534198 hasBestOaLocation W42005341981 @default.
- W4200534198 hasConcept C132525143 @default.
- W4200534198 hasConcept C154945302 @default.
- W4200534198 hasConcept C161624437 @default.
- W4200534198 hasConcept C178790620 @default.
- W4200534198 hasConcept C185592680 @default.
- W4200534198 hasConcept C32909587 @default.
- W4200534198 hasConcept C41008148 @default.
- W4200534198 hasConcept C55493867 @default.
- W4200534198 hasConcept C60644358 @default.
- W4200534198 hasConcept C70721500 @default.
- W4200534198 hasConcept C74187038 @default.
- W4200534198 hasConcept C80444323 @default.
- W4200534198 hasConcept C86803240 @default.
- W4200534198 hasConcept C99726746 @default.
- W4200534198 hasConceptScore W4200534198C132525143 @default.
- W4200534198 hasConceptScore W4200534198C154945302 @default.
- W4200534198 hasConceptScore W4200534198C161624437 @default.
- W4200534198 hasConceptScore W4200534198C178790620 @default.
- W4200534198 hasConceptScore W4200534198C185592680 @default.
- W4200534198 hasConceptScore W4200534198C32909587 @default.
- W4200534198 hasConceptScore W4200534198C41008148 @default.
- W4200534198 hasConceptScore W4200534198C55493867 @default.
- W4200534198 hasConceptScore W4200534198C60644358 @default.
- W4200534198 hasConceptScore W4200534198C70721500 @default.
- W4200534198 hasConceptScore W4200534198C74187038 @default.
- W4200534198 hasConceptScore W4200534198C80444323 @default.
- W4200534198 hasConceptScore W4200534198C86803240 @default.
- W4200534198 hasConceptScore W4200534198C99726746 @default.
- W4200534198 hasIssue "1" @default.
- W4200534198 hasLocation W42005341981 @default.
- W4200534198 hasLocation W42005341982 @default.
- W4200534198 hasLocation W42005341983 @default.
- W4200534198 hasOpenAccess W4200534198 @default.
- W4200534198 hasPrimaryLocation W42005341981 @default.
- W4200534198 hasRelatedWork W1964288351 @default.
- W4200534198 hasRelatedWork W2126427549 @default.
- W4200534198 hasRelatedWork W2134709447 @default.
- W4200534198 hasRelatedWork W2166410137 @default.
- W4200534198 hasRelatedWork W2295441452 @default.
- W4200534198 hasRelatedWork W2329621995 @default.
- W4200534198 hasRelatedWork W2745208859 @default.
- W4200534198 hasRelatedWork W2788776141 @default.
- W4200534198 hasRelatedWork W2950866738 @default.
- W4200534198 hasRelatedWork W3049624981 @default.
- W4200534198 hasVolume "11" @default.
- W4200534198 isParatext "false" @default.
- W4200534198 isRetracted "false" @default.
- W4200534198 workType "article" @default.