FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4289849145> ?p ?o ?g. }

• W4289849145 abstract "Abstract As the pandemic caused by the virus SARS-CoV-2 was rapidly evolving, efforts for the design of new, target-specific molecules active against the viral replication-related enzymes were intensified. On these grounds, the Covid-Moonshot project was launched in March 2020 as a worldwide scientific collaboration aiming to design strong inhibitors against the conserved coronavirus protease M pro , and subsequently to measure their activity through High Throughput Screening (HTS) assays. As a result, more than 21000 structurally diverse molecules exploring a large chemical space were submitted to the Moonshot project’s website and approximately 10% were evaluated for their inhibitory potency against M pro . In the present work, profiting from the large chemical space made available through the project and with the advantage of using activity data measured with consistent experimental protocols, we curated informative datasets with which we built and vigorously validated a QSAR stacked regression model as an ensemble of Extreme Gradient Boosting (XGB) and Neural Network (NN) algorithms for estimating the magnitude of the inhibitory potency of molecules against M pro . The data used for model development and validation contained IC 50 values measured with the Fluorescence assay and reported in the project’s on-line database. Our QSAR regression ensemble showed good predictive performance and generalization. Additionally, a set of 78 highly relevant features– including two new engineered - were identified and successfully linked to the inhibitory activity of the modelled compounds. Our findings further suggested that the presence of a halogen-acetamide moiety strongly affected the inhibitory potency of the molecules considered in the present study." @default.
• W4289849145 created "2022-08-05" @default.
• W4289849145 creator A5017246181 @default.
• W4289849145 creator A5059992228 @default.
• W4289849145 date "2022-08-04" @default.
• W4289849145 modified "2023-10-16" @default.
• W4289849145 title "Predicting the Activity of Molecules against SARS-CoV-2 using Machine Learning Techniques and Stacked Generalization" @default.
• W4289849145 cites W1559711086 @default.
• W4289849145 cites W1831050183 @default.
• W4289849145 cites W1862448690 @default.
• W4289849145 cites W1988195734 @default.
• W4289849145 cites W2006028730 @default.
• W4289849145 cites W2019538911 @default.
• W4289849145 cites W2023782921 @default.
• W4289849145 cites W2040389962 @default.
• W4289849145 cites W2047749266 @default.
• W4289849145 cites W2099308584 @default.
• W4289849145 cites W2169678694 @default.
• W4289849145 cites W2198264407 @default.
• W4289849145 cites W2213612645 @default.
• W4289849145 cites W2294467502 @default.
• W4289849145 cites W2475392251 @default.
• W4289849145 cites W2622236128 @default.
• W4289849145 cites W2623088209 @default.
• W4289849145 cites W28412257 @default.
• W4289849145 cites W2990427812 @default.
• W4289849145 cites W3005212621 @default.
• W4289849145 cites W3010277308 @default.
• W4289849145 cites W3015554176 @default.
• W4289849145 cites W3015608194 @default.
• W4289849145 cites W3025972894 @default.
• W4289849145 cites W3045195587 @default.
• W4289849145 cites W3102476541 @default.
• W4289849145 cites W3119526474 @default.
• W4289849145 cites W3152239024 @default.
• W4289849145 cites W3159141234 @default.
• W4289849145 cites W3161209221 @default.
• W4289849145 cites W3163488943 @default.
• W4289849145 cites W3167514574 @default.
• W4289849145 cites W3179692152 @default.
• W4289849145 cites W3189646261 @default.
• W4289849145 cites W3195505546 @default.
• W4289849145 cites W3201548100 @default.
• W4289849145 cites W3207991896 @default.
• W4289849145 cites W4200051875 @default.
• W4289849145 cites W4280644200 @default.
• W4289849145 cites W4288700702 @default.
• W4289849145 cites W4289274885 @default.
• W4289849145 cites W70551643 @default.
• W4289849145 cites W71749367 @default.
• W4289849145 cites W94052953 @default.
• W4289849145 cites W4236679173 @default.
• W4289849145 doi "https://doi.org/10.21203/rs.3.rs-1909128/v1" @default.
• W4289849145 hasPublicationYear "2022" @default.
• W4289849145 type Work @default.
• W4289849145 citedByCount "0" @default.
• W4289849145 crossrefType "posted-content" @default.
• W4289849145 hasAuthorship W4289849145A5017246181 @default.
• W4289849145 hasAuthorship W4289849145A5059992228 @default.
• W4289849145 hasBestOaLocation W42898491451 @default.
• W4289849145 hasConcept C105795698 @default.
• W4289849145 hasConcept C119857082 @default.
• W4289849145 hasConcept C134306372 @default.
• W4289849145 hasConcept C142724271 @default.
• W4289849145 hasConcept C154945302 @default.
• W4289849145 hasConcept C164126121 @default.
• W4289849145 hasConcept C169258074 @default.
• W4289849145 hasConcept C177148314 @default.
• W4289849145 hasConcept C185592680 @default.
• W4289849145 hasConcept C202751555 @default.
• W4289849145 hasConcept C2779134260 @default.
• W4289849145 hasConcept C3007834351 @default.
• W4289849145 hasConcept C3008058167 @default.
• W4289849145 hasConcept C33923547 @default.
• W4289849145 hasConcept C41008148 @default.
• W4289849145 hasConcept C46686674 @default.
• W4289849145 hasConcept C50644808 @default.
• W4289849145 hasConcept C524204448 @default.
• W4289849145 hasConcept C55493867 @default.
• W4289849145 hasConcept C57992300 @default.
• W4289849145 hasConcept C70153297 @default.
• W4289849145 hasConcept C70721500 @default.
• W4289849145 hasConcept C71924100 @default.
• W4289849145 hasConcept C74187038 @default.
• W4289849145 hasConcept C83546350 @default.
• W4289849145 hasConcept C86803240 @default.
• W4289849145 hasConcept C95623464 @default.
• W4289849145 hasConcept C99726746 @default.
• W4289849145 hasConceptScore W4289849145C105795698 @default.
• W4289849145 hasConceptScore W4289849145C119857082 @default.
• W4289849145 hasConceptScore W4289849145C134306372 @default.
• W4289849145 hasConceptScore W4289849145C142724271 @default.
• W4289849145 hasConceptScore W4289849145C154945302 @default.
• W4289849145 hasConceptScore W4289849145C164126121 @default.
• W4289849145 hasConceptScore W4289849145C169258074 @default.
• W4289849145 hasConceptScore W4289849145C177148314 @default.
• W4289849145 hasConceptScore W4289849145C185592680 @default.
• W4289849145 hasConceptScore W4289849145C202751555 @default.
• W4289849145 hasConceptScore W4289849145C2779134260 @default.
• W4289849145 hasConceptScore W4289849145C3007834351 @default.

• next