Matches in SemOpenAlex for { <https://semopenalex.org/work/W3198474015> ?p ?o ?g. }
Showing items 1 to 94 of
94
with 100 items per page.
- W3198474015 endingPage "2783" @default.
- W3198474015 startingPage "2769" @default.
- W3198474015 abstract "The safety norms for drug design are very strict with at least three stages of trials. One test, early on in the trials, is about the cardiotoxicity of the molecules, that is, whether the compound blocks any heart channel. Chemical libraries contain millions of compounds. Accurate a priori and in silico classification of non-blocking molecules, can reduce the screening for an effective drug, by half. The compound has to be checked for other risk factors alongside its therapeutic effect; these tests can also be done using a computer. Actual screening in a research laboratory is very expensive and time consuming. To enable the computer modelling, the molecules are provided in Simplified Molecular Input Line Entry (SMILE) format. In this study, they have been decoded using the chem-informatics development kit written in the Java language. The kit is accessed in the R statistical software environment through the rJava package, that is further wrapped in the rcdk package. The strings representing the molecular structure, are parsed by the rcdk functions, to provide structure-activity descriptors, that are known, to be good predictors of biological activity. These descriptors along with the known blocking behaviour of the molecule, constitute the input to the Decision Tree, Random Forest, Gradient Boosting, Support-Vector-Machine, Logistic Regression, and Artificial Neural Network algorithms. This paper reports the results of the data analysis project with shareware tools, to determine the best subset of molecular descriptors, from the large set that is available." @default.
- W3198474015 created "2021-09-13" @default.
- W3198474015 creator A5020141258 @default.
- W3198474015 creator A5068292977 @default.
- W3198474015 date "2021-09-01" @default.
- W3198474015 modified "2023-09-25" @default.
- W3198474015 title "Determining the best set of molecular descriptors for a Toxicity classification problem" @default.
- W3198474015 cites W1862448690 @default.
- W3198474015 cites W1975147762 @default.
- W3198474015 cites W1978903727 @default.
- W3198474015 cites W2009113274 @default.
- W3198474015 cites W2011134179 @default.
- W3198474015 cites W2038702914 @default.
- W3198474015 cites W2059353812 @default.
- W3198474015 cites W2322990795 @default.
- W3198474015 cites W2940278604 @default.
- W3198474015 cites W3006198151 @default.
- W3198474015 cites W3016885747 @default.
- W3198474015 cites W3019598142 @default.
- W3198474015 cites W3082530035 @default.
- W3198474015 cites W3100936495 @default.
- W3198474015 cites W3102647078 @default.
- W3198474015 cites W4232750513 @default.
- W3198474015 cites W4237409978 @default.
- W3198474015 cites W911658671 @default.
- W3198474015 doi "https://doi.org/10.1051/ro/2021134" @default.
- W3198474015 hasPublicationYear "2021" @default.
- W3198474015 type Work @default.
- W3198474015 sameAs 3198474015 @default.
- W3198474015 citedByCount "3" @default.
- W3198474015 countsByYear W31984740152022 @default.
- W3198474015 countsByYear W31984740152023 @default.
- W3198474015 crossrefType "journal-article" @default.
- W3198474015 hasAuthorship W3198474015A5020141258 @default.
- W3198474015 hasAuthorship W3198474015A5068292977 @default.
- W3198474015 hasBestOaLocation W31984740151 @default.
- W3198474015 hasConcept C119857082 @default.
- W3198474015 hasConcept C12267149 @default.
- W3198474015 hasConcept C124101348 @default.
- W3198474015 hasConcept C154945302 @default.
- W3198474015 hasConcept C164126121 @default.
- W3198474015 hasConcept C164923092 @default.
- W3198474015 hasConcept C169258074 @default.
- W3198474015 hasConcept C169903167 @default.
- W3198474015 hasConcept C177264268 @default.
- W3198474015 hasConcept C186644900 @default.
- W3198474015 hasConcept C199360897 @default.
- W3198474015 hasConcept C2777904410 @default.
- W3198474015 hasConcept C41008148 @default.
- W3198474015 hasConcept C50644808 @default.
- W3198474015 hasConcept C60644358 @default.
- W3198474015 hasConcept C68762167 @default.
- W3198474015 hasConcept C84525736 @default.
- W3198474015 hasConcept C86803240 @default.
- W3198474015 hasConceptScore W3198474015C119857082 @default.
- W3198474015 hasConceptScore W3198474015C12267149 @default.
- W3198474015 hasConceptScore W3198474015C124101348 @default.
- W3198474015 hasConceptScore W3198474015C154945302 @default.
- W3198474015 hasConceptScore W3198474015C164126121 @default.
- W3198474015 hasConceptScore W3198474015C164923092 @default.
- W3198474015 hasConceptScore W3198474015C169258074 @default.
- W3198474015 hasConceptScore W3198474015C169903167 @default.
- W3198474015 hasConceptScore W3198474015C177264268 @default.
- W3198474015 hasConceptScore W3198474015C186644900 @default.
- W3198474015 hasConceptScore W3198474015C199360897 @default.
- W3198474015 hasConceptScore W3198474015C2777904410 @default.
- W3198474015 hasConceptScore W3198474015C41008148 @default.
- W3198474015 hasConceptScore W3198474015C50644808 @default.
- W3198474015 hasConceptScore W3198474015C60644358 @default.
- W3198474015 hasConceptScore W3198474015C68762167 @default.
- W3198474015 hasConceptScore W3198474015C84525736 @default.
- W3198474015 hasConceptScore W3198474015C86803240 @default.
- W3198474015 hasIssue "5" @default.
- W3198474015 hasLocation W31984740151 @default.
- W3198474015 hasLocation W31984740152 @default.
- W3198474015 hasOpenAccess W3198474015 @default.
- W3198474015 hasPrimaryLocation W31984740151 @default.
- W3198474015 hasRelatedWork W2014385108 @default.
- W3198474015 hasRelatedWork W2063175593 @default.
- W3198474015 hasRelatedWork W2144070700 @default.
- W3198474015 hasRelatedWork W2564567122 @default.
- W3198474015 hasRelatedWork W2767034401 @default.
- W3198474015 hasRelatedWork W3080602699 @default.
- W3198474015 hasRelatedWork W3127425528 @default.
- W3198474015 hasRelatedWork W3139914785 @default.
- W3198474015 hasRelatedWork W4280583453 @default.
- W3198474015 hasRelatedWork W4313816625 @default.
- W3198474015 hasVolume "55" @default.
- W3198474015 isParatext "false" @default.
- W3198474015 isRetracted "false" @default.
- W3198474015 magId "3198474015" @default.
- W3198474015 workType "article" @default.