Matches in SemOpenAlex for { <https://semopenalex.org/work/W3217435513> ?p ?o ?g. }
Showing items 1 to 90 of
90
with 100 items per page.
- W3217435513 abstract "Our work is composed of a python program for automatic data mining of PubChem database to collect data associated with the corona virus drug target replicase polyprotein 1ab (UniProt identifier : POC6X7 ) of data set involving active compounds, their activity value (IC50) and their chemical/molecular descriptors to run a machine learning based AutoQSAR algorithm on the data set to generate anti-corona viral drug leads. The machine learning based AutoQSAR algorithm involves feature selection, QSAR modelling, validation and prediction. The drug leads generated each time the program is run is reflective of the constantly growing PubChem database is an important dynamic feature of the program which facilitates fast and dynamic anti-corona viral drug lead generation reflective of the constantly growing PubChem database. The program prints out the top anti-corona viral drug leads after screening PubChem library which is over a billion compounds. The interaction of top drug lead compounds generated by the program and two corona viral drug target proteins, 3-Cystiene like Protease (3CLPro) and Papain like protease (PLpro) was studied and analysed using molecular docking tools. The compounds generated as drug leads by the program showed favourable interaction with the drug target proteins and thus we recommend the program for use in anti-corona viral compound drug lead generation as it helps reduce the complexity of virtual screening and ushers in an age of automatic ease in drug lead generation. The leads generated by the program can further be tested for drug potential through further In Silico, In Vitro and In Vivo testing <div><br></div><div><div>The program is hosted, maintained and supported at the GitHub repository link given below</div><div><br></div><div>https://github.com/bengeof/Drug-Discovery-P0C6X7</div></div><div><br></div>" @default.
- W3217435513 created "2021-12-06" @default.
- W3217435513 creator A5002806325 @default.
- W3217435513 creator A5006183980 @default.
- W3217435513 creator A5051810032 @default.
- W3217435513 creator A5066363173 @default.
- W3217435513 date "2020-06-05" @default.
- W3217435513 modified "2023-09-24" @default.
- W3217435513 title "A Program for Automated Data Mining of PubChem to Screen a Billion Compounds and Generate by Machine Learning Based AutoQSAR Algorithm Anti-Corona Viral Drug Leads (Replicase Polyprotein 1ab Inhibitors) and in Silico Study of the Top Drug Lead Compounds" @default.
- W3217435513 cites W1619510976 @default.
- W3217435513 cites W1680854530 @default.
- W3217435513 cites W1965907419 @default.
- W3217435513 cites W2000932609 @default.
- W3217435513 cites W2014244010 @default.
- W3217435513 cites W2023839852 @default.
- W3217435513 cites W2036384029 @default.
- W3217435513 cites W2069243241 @default.
- W3217435513 cites W2071068562 @default.
- W3217435513 cites W2158534713 @default.
- W3217435513 cites W2160310346 @default.
- W3217435513 cites W2166458835 @default.
- W3217435513 cites W2177317049 @default.
- W3217435513 cites W2336040088 @default.
- W3217435513 cites W2408399550 @default.
- W3217435513 cites W2525356667 @default.
- W3217435513 cites W2905344844 @default.
- W3217435513 doi "https://doi.org/10.26434/chemrxiv.12423638.v1" @default.
- W3217435513 hasPublicationYear "2020" @default.
- W3217435513 type Work @default.
- W3217435513 sameAs 3217435513 @default.
- W3217435513 citedByCount "0" @default.
- W3217435513 crossrefType "posted-content" @default.
- W3217435513 hasAuthorship W3217435513A5002806325 @default.
- W3217435513 hasAuthorship W3217435513A5006183980 @default.
- W3217435513 hasAuthorship W3217435513A5051810032 @default.
- W3217435513 hasAuthorship W3217435513A5066363173 @default.
- W3217435513 hasBestOaLocation W32174355131 @default.
- W3217435513 hasConcept C104317684 @default.
- W3217435513 hasConcept C119857082 @default.
- W3217435513 hasConcept C124101348 @default.
- W3217435513 hasConcept C148483581 @default.
- W3217435513 hasConcept C149810388 @default.
- W3217435513 hasConcept C154945302 @default.
- W3217435513 hasConcept C158180186 @default.
- W3217435513 hasConcept C162324750 @default.
- W3217435513 hasConcept C185592680 @default.
- W3217435513 hasConcept C2775905019 @default.
- W3217435513 hasConcept C41008148 @default.
- W3217435513 hasConcept C50522688 @default.
- W3217435513 hasConcept C55493867 @default.
- W3217435513 hasConcept C56173144 @default.
- W3217435513 hasConcept C63222358 @default.
- W3217435513 hasConcept C70721500 @default.
- W3217435513 hasConcept C74187038 @default.
- W3217435513 hasConcept C86803240 @default.
- W3217435513 hasConceptScore W3217435513C104317684 @default.
- W3217435513 hasConceptScore W3217435513C119857082 @default.
- W3217435513 hasConceptScore W3217435513C124101348 @default.
- W3217435513 hasConceptScore W3217435513C148483581 @default.
- W3217435513 hasConceptScore W3217435513C149810388 @default.
- W3217435513 hasConceptScore W3217435513C154945302 @default.
- W3217435513 hasConceptScore W3217435513C158180186 @default.
- W3217435513 hasConceptScore W3217435513C162324750 @default.
- W3217435513 hasConceptScore W3217435513C185592680 @default.
- W3217435513 hasConceptScore W3217435513C2775905019 @default.
- W3217435513 hasConceptScore W3217435513C41008148 @default.
- W3217435513 hasConceptScore W3217435513C50522688 @default.
- W3217435513 hasConceptScore W3217435513C55493867 @default.
- W3217435513 hasConceptScore W3217435513C56173144 @default.
- W3217435513 hasConceptScore W3217435513C63222358 @default.
- W3217435513 hasConceptScore W3217435513C70721500 @default.
- W3217435513 hasConceptScore W3217435513C74187038 @default.
- W3217435513 hasConceptScore W3217435513C86803240 @default.
- W3217435513 hasLocation W32174355131 @default.
- W3217435513 hasOpenAccess W3217435513 @default.
- W3217435513 hasPrimaryLocation W32174355131 @default.
- W3217435513 hasRelatedWork W10015831 @default.
- W3217435513 hasRelatedWork W12820539 @default.
- W3217435513 hasRelatedWork W12829028 @default.
- W3217435513 hasRelatedWork W12970924 @default.
- W3217435513 hasRelatedWork W13109368 @default.
- W3217435513 hasRelatedWork W1437423 @default.
- W3217435513 hasRelatedWork W3990674 @default.
- W3217435513 hasRelatedWork W7002624 @default.
- W3217435513 hasRelatedWork W9481221 @default.
- W3217435513 hasRelatedWork W8458896 @default.
- W3217435513 isParatext "false" @default.
- W3217435513 isRetracted "false" @default.
- W3217435513 magId "3217435513" @default.
- W3217435513 workType "article" @default.