Matches in SemOpenAlex for { <https://semopenalex.org/work/W4249219998> ?p ?o ?g. }
Showing items 1 to 91 of
91
with 100 items per page.
- W4249219998 abstract "Appearance for the first time from Wuhan, China, the SARS-CoV-2 rapidly outbreaks worldwide and causes a serious global health issue. The effective treatment for SARS-CoV-2 is still unavailable. Therefore, in this work, we have tried to rapidly predict a list of potential inhibitors for SARS-CoV-2 main protease (Mpro) using a combination of molecular docking and fast pulling of ligand (FPL) simulations. The approaches were initially validated over a set of eleven available inhibitors. Both Autodock Vina and FPL calculations adopted good consistent results with the respective experiment with correlation coefficients of R_Dock=0.72 ± 0.14 and R_W = -0.76 ± 0.10, respectively. The combined approaches were then utilized to predict possible inhibitors, which were selected from a ZINC15 sub-database, for SARS-CoV-2 Mpro. Twenty compounds were suggested to be able to bind well to SARS-CoV-2 Mpro. The obtained results probably lead to enhance COVID-19 therapy." @default.
- W4249219998 created "2022-05-12" @default.
- W4249219998 creator A5018669443 @default.
- W4249219998 creator A5021753806 @default.
- W4249219998 creator A5033485941 @default.
- W4249219998 creator A5038763434 @default.
- W4249219998 creator A5044023844 @default.
- W4249219998 creator A5059061405 @default.
- W4249219998 creator A5074662955 @default.
- W4249219998 creator A5082103175 @default.
- W4249219998 creator A5084131516 @default.
- W4249219998 date "2020-07-07" @default.
- W4249219998 modified "2023-10-18" @default.
- W4249219998 title "Rapid Prediction of Possible Inhibitors for SARS-CoV-2 Main Protease using Docking and FPL Simulations" @default.
- W4249219998 doi "https://doi.org/10.26434/chemrxiv.12616370.v1" @default.
- W4249219998 hasPublicationYear "2020" @default.
- W4249219998 type Work @default.
- W4249219998 citedByCount "0" @default.
- W4249219998 crossrefType "posted-content" @default.
- W4249219998 hasAuthorship W4249219998A5018669443 @default.
- W4249219998 hasAuthorship W4249219998A5021753806 @default.
- W4249219998 hasAuthorship W4249219998A5033485941 @default.
- W4249219998 hasAuthorship W4249219998A5038763434 @default.
- W4249219998 hasAuthorship W4249219998A5044023844 @default.
- W4249219998 hasAuthorship W4249219998A5059061405 @default.
- W4249219998 hasAuthorship W4249219998A5074662955 @default.
- W4249219998 hasAuthorship W4249219998A5082103175 @default.
- W4249219998 hasAuthorship W4249219998A5084131516 @default.
- W4249219998 hasBestOaLocation W42492199981 @default.
- W4249219998 hasConcept C104317684 @default.
- W4249219998 hasConcept C116675565 @default.
- W4249219998 hasConcept C142724271 @default.
- W4249219998 hasConcept C159047783 @default.
- W4249219998 hasConcept C181199279 @default.
- W4249219998 hasConcept C185592680 @default.
- W4249219998 hasConcept C21951064 @default.
- W4249219998 hasConcept C2775905019 @default.
- W4249219998 hasConcept C2776714187 @default.
- W4249219998 hasConcept C2779134260 @default.
- W4249219998 hasConcept C2780152424 @default.
- W4249219998 hasConcept C3006700255 @default.
- W4249219998 hasConcept C3007834351 @default.
- W4249219998 hasConcept C3008058167 @default.
- W4249219998 hasConcept C41008148 @default.
- W4249219998 hasConcept C41685203 @default.
- W4249219998 hasConcept C42972112 @default.
- W4249219998 hasConcept C524204448 @default.
- W4249219998 hasConcept C55493867 @default.
- W4249219998 hasConcept C70721500 @default.
- W4249219998 hasConcept C71924100 @default.
- W4249219998 hasConcept C86803240 @default.
- W4249219998 hasConcept C93073132 @default.
- W4249219998 hasConceptScore W4249219998C104317684 @default.
- W4249219998 hasConceptScore W4249219998C116675565 @default.
- W4249219998 hasConceptScore W4249219998C142724271 @default.
- W4249219998 hasConceptScore W4249219998C159047783 @default.
- W4249219998 hasConceptScore W4249219998C181199279 @default.
- W4249219998 hasConceptScore W4249219998C185592680 @default.
- W4249219998 hasConceptScore W4249219998C21951064 @default.
- W4249219998 hasConceptScore W4249219998C2775905019 @default.
- W4249219998 hasConceptScore W4249219998C2776714187 @default.
- W4249219998 hasConceptScore W4249219998C2779134260 @default.
- W4249219998 hasConceptScore W4249219998C2780152424 @default.
- W4249219998 hasConceptScore W4249219998C3006700255 @default.
- W4249219998 hasConceptScore W4249219998C3007834351 @default.
- W4249219998 hasConceptScore W4249219998C3008058167 @default.
- W4249219998 hasConceptScore W4249219998C41008148 @default.
- W4249219998 hasConceptScore W4249219998C41685203 @default.
- W4249219998 hasConceptScore W4249219998C42972112 @default.
- W4249219998 hasConceptScore W4249219998C524204448 @default.
- W4249219998 hasConceptScore W4249219998C55493867 @default.
- W4249219998 hasConceptScore W4249219998C70721500 @default.
- W4249219998 hasConceptScore W4249219998C71924100 @default.
- W4249219998 hasConceptScore W4249219998C86803240 @default.
- W4249219998 hasConceptScore W4249219998C93073132 @default.
- W4249219998 hasLocation W42492199981 @default.
- W4249219998 hasOpenAccess W4249219998 @default.
- W4249219998 hasPrimaryLocation W42492199981 @default.
- W4249219998 hasRelatedWork W2058674645 @default.
- W4249219998 hasRelatedWork W2167041509 @default.
- W4249219998 hasRelatedWork W2766845742 @default.
- W4249219998 hasRelatedWork W3036314732 @default.
- W4249219998 hasRelatedWork W3127693599 @default.
- W4249219998 hasRelatedWork W3203882266 @default.
- W4249219998 hasRelatedWork W4206669628 @default.
- W4249219998 hasRelatedWork W4210401150 @default.
- W4249219998 hasRelatedWork W4213038553 @default.
- W4249219998 hasRelatedWork W4249219998 @default.
- W4249219998 isParatext "false" @default.
- W4249219998 isRetracted "false" @default.
- W4249219998 workType "article" @default.