FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4385382953> ?p ?o ?g. }

• W4385382953 endingPage "100010" @default.
• W4385382953 startingPage "100010" @default.
• W4385382953 abstract "As increasingly more data science-driven approaches have been applied for compound properties predictions in the domain of drug discovery, such kinds of methods have displayed considerable accuracy compared to conventional ones. In this work, we proposed an interpretable graph learning representation model, SolubNet, for drug aqueous solubility prediction. The comprehensive evaluation demonstrated that SolubNet can successfully capture the quantitative structure-property relationship and can be interpreted with layer-wise relevance propagation (LRP) algorithm regarding how prediction values are generated from original input structures. The key advantage of SolubNet lies in the fact that it includes 3 layers of Topology Adaptive Graph Convolutional Networks which can efficiently perceive chemical local environments. SolubNet showed high performance in several tasks for drugs’ aqueous solubility prediction. LRP revealed that SolubNet can identify high and low polar regions of a given molecule, assigning them reasonable weights to predict the final solubility, in a way highly compatible with chemists’ intuition. We are confident that such a flexible yet interpretable and accurate tool will largely enhance the efficiency of drug discovery, and will even contribute to the methodology development of computational pharmaceutics." @default.
• W4385382953 created "2023-07-30" @default.
• W4385382953 creator A5016472927 @default.
• W4385382953 creator A5029110813 @default.
• W4385382953 creator A5043775363 @default.
• W4385382953 creator A5084368738 @default.
• W4385382953 date "2023-07-01" @default.
• W4385382953 modified "2023-10-16" @default.
• W4385382953 title "An Interpretable Graph Representation Learning Model for Accurate Predictions of Drugs Aqueous Solubility" @default.
• W4385382953 cites W1968808447 @default.
• W4385382953 cites W1984963444 @default.
• W4385382953 cites W2007697155 @default.
• W4385382953 cites W2009307057 @default.
• W4385382953 cites W2066273100 @default.
• W4385382953 cites W2076498053 @default.
• W4385382953 cites W2080447388 @default.
• W4385382953 cites W2094836090 @default.
• W4385382953 cites W2169527365 @default.
• W4385382953 cites W2217436801 @default.
• W4385382953 cites W2295107390 @default.
• W4385382953 cites W2317706155 @default.
• W4385382953 cites W2527189750 @default.
• W4385382953 cites W2776207810 @default.
• W4385382953 cites W2778051509 @default.
• W4385382953 cites W2791355014 @default.
• W4385382953 cites W2793288663 @default.
• W4385382953 cites W2794004073 @default.
• W4385382953 cites W2944257774 @default.
• W4385382953 cites W2950122139 @default.
• W4385382953 cites W2962876364 @default.
• W4385382953 cites W2964007201 @default.
• W4385382953 cites W2972433884 @default.
• W4385382953 cites W2973171047 @default.
• W4385382953 cites W3008647833 @default.
• W4385382953 cites W3014339631 @default.
• W4385382953 cites W3021793625 @default.
• W4385382953 cites W3034910277 @default.
• W4385382953 cites W3036931110 @default.
• W4385382953 cites W3037682562 @default.
• W4385382953 cites W3040544528 @default.
• W4385382953 cites W3089930297 @default.
• W4385382953 cites W3091066700 @default.
• W4385382953 cites W3096817516 @default.
• W4385382953 cites W3102564565 @default.
• W4385382953 cites W3162190134 @default.
• W4385382953 cites W3163493952 @default.
• W4385382953 cites W3164427032 @default.
• W4385382953 cites W3206152632 @default.
• W4385382953 cites W3211193901 @default.
• W4385382953 cites W4229017191 @default.
• W4385382953 cites W4235632223 @default.
• W4385382953 cites W4315708854 @default.
• W4385382953 cites W962784527 @default.
• W4385382953 doi "https://doi.org/10.1016/j.aichem.2023.100010" @default.
• W4385382953 hasPublicationYear "2023" @default.
• W4385382953 type Work @default.
• W4385382953 citedByCount "0" @default.
• W4385382953 crossrefType "journal-article" @default.
• W4385382953 hasAuthorship W4385382953A5016472927 @default.
• W4385382953 hasAuthorship W4385382953A5029110813 @default.
• W4385382953 hasAuthorship W4385382953A5043775363 @default.
• W4385382953 hasAuthorship W4385382953A5084368738 @default.
• W4385382953 hasBestOaLocation W43853829531 @default.
• W4385382953 hasConcept C111472728 @default.
• W4385382953 hasConcept C119857082 @default.
• W4385382953 hasConcept C124101348 @default.
• W4385382953 hasConcept C127413603 @default.
• W4385382953 hasConcept C132010649 @default.
• W4385382953 hasConcept C132525143 @default.
• W4385382953 hasConcept C138885662 @default.
• W4385382953 hasConcept C154945302 @default.
• W4385382953 hasConcept C155574463 @default.
• W4385382953 hasConcept C17744445 @default.
• W4385382953 hasConcept C178790620 @default.
• W4385382953 hasConcept C183696295 @default.
• W4385382953 hasConcept C185592680 @default.
• W4385382953 hasConcept C199539241 @default.
• W4385382953 hasConcept C2776359362 @default.
• W4385382953 hasConcept C2781067378 @default.
• W4385382953 hasConcept C41008148 @default.
• W4385382953 hasConcept C55493867 @default.
• W4385382953 hasConcept C74187038 @default.
• W4385382953 hasConcept C80444323 @default.
• W4385382953 hasConcept C94625758 @default.
• W4385382953 hasConceptScore W4385382953C111472728 @default.
• W4385382953 hasConceptScore W4385382953C119857082 @default.
• W4385382953 hasConceptScore W4385382953C124101348 @default.
• W4385382953 hasConceptScore W4385382953C127413603 @default.
• W4385382953 hasConceptScore W4385382953C132010649 @default.
• W4385382953 hasConceptScore W4385382953C132525143 @default.
• W4385382953 hasConceptScore W4385382953C138885662 @default.
• W4385382953 hasConceptScore W4385382953C154945302 @default.
• W4385382953 hasConceptScore W4385382953C155574463 @default.
• W4385382953 hasConceptScore W4385382953C17744445 @default.
• W4385382953 hasConceptScore W4385382953C178790620 @default.
• W4385382953 hasConceptScore W4385382953C183696295 @default.
• W4385382953 hasConceptScore W4385382953C185592680 @default.
• W4385382953 hasConceptScore W4385382953C199539241 @default.

• next