Matches in SemOpenAlex for { <https://semopenalex.org/work/W3136153651> ?p ?o ?g. }
Showing items 1 to 81 of
81
with 100 items per page.
- W3136153651 abstract "From the onset of the pandemic caused by the virus SARS-CoV-2, the scientific community responded– with a sense of urgency – by intensifying efforts to provide drugs effective against the disease COVID-19. To strengthen this efforts, a consortium of researchers initiated in March 2020 the “COVID Moonshot project” that has been accepting public suggestions for computationally triaged, synthesized, and tested molecules, with experimental data made publicly available. The main goal of the project was to identify through Fragment Based Drug Design (FBDD) small molecules with activity against the virus, for oral treatment. Since orally administered drugs are introduced to the bloodstream through absorption via the small intestine pathway, the ability of a drug to readily cross the intestinal cell membranes and enter circulation is decisively influencing its bioavailability. This explains the need to evaluate and optimize a drug’s membrane permeability in the early stages of drug discovery to avoid failures in late-stage drug development owing to incomplete absorption and poor bioavailability. In our present work, as a contribution to the ongoing scientific efforts, we have employed advanced Machine Learning techniques, including stacked model ensembles, to develop QSAR tools for modelling the PAMPA Effective Permeability (passive diffusion) of orally administered drugs. By applying feature elimination methods, we identified a set of 61 features (descriptors) most relevant in explaining drug cell permeability and used these features to develop the models. The QSAR models were subsequently used to predict the PAMPA Effective Permeability of molecules included in datasets made available through the COVID Moonshot project. Our models were shown to be robust and may provide a promising framework for predicting the potential permeability of molecules not yet synthesized, thus guiding the process of drug design." @default.
- W3136153651 created "2021-03-29" @default.
- W3136153651 creator A5017246181 @default.
- W3136153651 creator A5059992228 @default.
- W3136153651 creator A5068952805 @default.
- W3136153651 date "2021-03-15" @default.
- W3136153651 modified "2023-10-17" @default.
- W3136153651 title "Development of QSAR ensemble models for predicting the PAMPA Effective Permeability of new, non-peptidic leads with potential antiviral activity against the coronavirus SARS-CoV-2." @default.
- W3136153651 doi "https://doi.org/10.3762/bxiv.2021.22.v1" @default.
- W3136153651 hasPublicationYear "2021" @default.
- W3136153651 type Work @default.
- W3136153651 sameAs 3136153651 @default.
- W3136153651 citedByCount "3" @default.
- W3136153651 countsByYear W31361536512022 @default.
- W3136153651 countsByYear W31361536512023 @default.
- W3136153651 crossrefType "posted-content" @default.
- W3136153651 hasAuthorship W3136153651A5017246181 @default.
- W3136153651 hasAuthorship W3136153651A5059992228 @default.
- W3136153651 hasAuthorship W3136153651A5068952805 @default.
- W3136153651 hasBestOaLocation W31361536511 @default.
- W3136153651 hasConcept C119857082 @default.
- W3136153651 hasConcept C127413603 @default.
- W3136153651 hasConcept C142724271 @default.
- W3136153651 hasConcept C164126121 @default.
- W3136153651 hasConcept C181389837 @default.
- W3136153651 hasConcept C183696295 @default.
- W3136153651 hasConcept C185592680 @default.
- W3136153651 hasConcept C2779134260 @default.
- W3136153651 hasConcept C2780035454 @default.
- W3136153651 hasConcept C2992270614 @default.
- W3136153651 hasConcept C3007834351 @default.
- W3136153651 hasConcept C3008058167 @default.
- W3136153651 hasConcept C41008148 @default.
- W3136153651 hasConcept C41625074 @default.
- W3136153651 hasConcept C524204448 @default.
- W3136153651 hasConcept C55493867 @default.
- W3136153651 hasConcept C64903051 @default.
- W3136153651 hasConcept C70721500 @default.
- W3136153651 hasConcept C71924100 @default.
- W3136153651 hasConcept C74187038 @default.
- W3136153651 hasConcept C86803240 @default.
- W3136153651 hasConcept C98274493 @default.
- W3136153651 hasConceptScore W3136153651C119857082 @default.
- W3136153651 hasConceptScore W3136153651C127413603 @default.
- W3136153651 hasConceptScore W3136153651C142724271 @default.
- W3136153651 hasConceptScore W3136153651C164126121 @default.
- W3136153651 hasConceptScore W3136153651C181389837 @default.
- W3136153651 hasConceptScore W3136153651C183696295 @default.
- W3136153651 hasConceptScore W3136153651C185592680 @default.
- W3136153651 hasConceptScore W3136153651C2779134260 @default.
- W3136153651 hasConceptScore W3136153651C2780035454 @default.
- W3136153651 hasConceptScore W3136153651C2992270614 @default.
- W3136153651 hasConceptScore W3136153651C3007834351 @default.
- W3136153651 hasConceptScore W3136153651C3008058167 @default.
- W3136153651 hasConceptScore W3136153651C41008148 @default.
- W3136153651 hasConceptScore W3136153651C41625074 @default.
- W3136153651 hasConceptScore W3136153651C524204448 @default.
- W3136153651 hasConceptScore W3136153651C55493867 @default.
- W3136153651 hasConceptScore W3136153651C64903051 @default.
- W3136153651 hasConceptScore W3136153651C70721500 @default.
- W3136153651 hasConceptScore W3136153651C71924100 @default.
- W3136153651 hasConceptScore W3136153651C74187038 @default.
- W3136153651 hasConceptScore W3136153651C86803240 @default.
- W3136153651 hasConceptScore W3136153651C98274493 @default.
- W3136153651 hasLocation W31361536511 @default.
- W3136153651 hasOpenAccess W3136153651 @default.
- W3136153651 hasPrimaryLocation W31361536511 @default.
- W3136153651 hasRelatedWork W118449968 @default.
- W3136153651 hasRelatedWork W1508531867 @default.
- W3136153651 hasRelatedWork W2011578064 @default.
- W3136153651 hasRelatedWork W2030193124 @default.
- W3136153651 hasRelatedWork W2616206605 @default.
- W3136153651 hasRelatedWork W2744667494 @default.
- W3136153651 hasRelatedWork W3024440267 @default.
- W3136153651 hasRelatedWork W4307128310 @default.
- W3136153651 hasRelatedWork W2181418653 @default.
- W3136153651 hasRelatedWork W2184264123 @default.
- W3136153651 isParatext "false" @default.
- W3136153651 isRetracted "false" @default.
- W3136153651 magId "3136153651" @default.
- W3136153651 workType "article" @default.