Matches in SemOpenAlex for { <https://semopenalex.org/work/W4385635331> ?p ?o ?g. }
Showing items 1 to 85 of
85
with 100 items per page.
- W4385635331 abstract "Ligand-observed 19F NMR detection is an efficient method for screening libraries of fluorinated molecules in fragment-based drug design campaigns. Screening fluorinated molecules in large mixtures makes 19F NMR a high-throughput method. Typically, these mixtures are generated from pools of well-characterized fragments. By predicting 19F NMR chemical shift, mixtures could be generated for arbitrary fluorinated molecules facilitating for example focused screens. In a previous publication, we introduced a method to predict 19F NMR chemical shift using rooted fluorine fingerprints and machine learning (ML) methods. Having observed that the quality of the prediction depends on similarity to the training set, we here propose to assist the prediction with quantum mechanics (QM) based methods in cases where compounds are not well covered by a training set. Beyond similarity, the performance of ML methods could be associated with individual features in compounds. A combination of both could be used as a procedure to split input data sets into those that could be predicted by ML and those that required QM processing. We could show on a proprietary fluorinated fragment library, known as LEF (Local Environment of Fluorine), and a public Enamine data set of 19F NMR chemical shifts that ML and QM methods could synergize to outperform either method individually. Models built on Enamine data, as well as model building and QM workflow tools, can be found at https://github.com/PatrickPenner/lefshift and https://github.com/PatrickPenner/lefqm." @default.
- W4385635331 created "2023-08-08" @default.
- W4385635331 creator A5045205619 @default.
- W4385635331 creator A5072319898 @default.
- W4385635331 date "2023-08-07" @default.
- W4385635331 modified "2023-09-24" @default.
- W4385635331 title "QM Assisted ML for 19F NMR Chemical Shift Prediction" @default.
- W4385635331 doi "https://doi.org/10.26434/chemrxiv-2023-sd3vq" @default.
- W4385635331 hasPublicationYear "2023" @default.
- W4385635331 type Work @default.
- W4385635331 citedByCount "0" @default.
- W4385635331 crossrefType "posted-content" @default.
- W4385635331 hasAuthorship W4385635331A5045205619 @default.
- W4385635331 hasAuthorship W4385635331A5072319898 @default.
- W4385635331 hasBestOaLocation W43856353311 @default.
- W4385635331 hasConcept C103278499 @default.
- W4385635331 hasConcept C111429119 @default.
- W4385635331 hasConcept C11413529 @default.
- W4385635331 hasConcept C115961682 @default.
- W4385635331 hasConcept C116447816 @default.
- W4385635331 hasConcept C147597530 @default.
- W4385635331 hasConcept C147789679 @default.
- W4385635331 hasConcept C154945302 @default.
- W4385635331 hasConcept C161790260 @default.
- W4385635331 hasConcept C177212765 @default.
- W4385635331 hasConcept C177264268 @default.
- W4385635331 hasConcept C178790620 @default.
- W4385635331 hasConcept C185592680 @default.
- W4385635331 hasConcept C199360897 @default.
- W4385635331 hasConcept C24259465 @default.
- W4385635331 hasConcept C2776235265 @default.
- W4385635331 hasConcept C2776378156 @default.
- W4385635331 hasConcept C32909587 @default.
- W4385635331 hasConcept C41008148 @default.
- W4385635331 hasConcept C506198293 @default.
- W4385635331 hasConcept C51632099 @default.
- W4385635331 hasConcept C58489278 @default.
- W4385635331 hasConcept C66974803 @default.
- W4385635331 hasConcept C68762167 @default.
- W4385635331 hasConcept C71240020 @default.
- W4385635331 hasConcept C73555534 @default.
- W4385635331 hasConcept C77088390 @default.
- W4385635331 hasConceptScore W4385635331C103278499 @default.
- W4385635331 hasConceptScore W4385635331C111429119 @default.
- W4385635331 hasConceptScore W4385635331C11413529 @default.
- W4385635331 hasConceptScore W4385635331C115961682 @default.
- W4385635331 hasConceptScore W4385635331C116447816 @default.
- W4385635331 hasConceptScore W4385635331C147597530 @default.
- W4385635331 hasConceptScore W4385635331C147789679 @default.
- W4385635331 hasConceptScore W4385635331C154945302 @default.
- W4385635331 hasConceptScore W4385635331C161790260 @default.
- W4385635331 hasConceptScore W4385635331C177212765 @default.
- W4385635331 hasConceptScore W4385635331C177264268 @default.
- W4385635331 hasConceptScore W4385635331C178790620 @default.
- W4385635331 hasConceptScore W4385635331C185592680 @default.
- W4385635331 hasConceptScore W4385635331C199360897 @default.
- W4385635331 hasConceptScore W4385635331C24259465 @default.
- W4385635331 hasConceptScore W4385635331C2776235265 @default.
- W4385635331 hasConceptScore W4385635331C2776378156 @default.
- W4385635331 hasConceptScore W4385635331C32909587 @default.
- W4385635331 hasConceptScore W4385635331C41008148 @default.
- W4385635331 hasConceptScore W4385635331C506198293 @default.
- W4385635331 hasConceptScore W4385635331C51632099 @default.
- W4385635331 hasConceptScore W4385635331C58489278 @default.
- W4385635331 hasConceptScore W4385635331C66974803 @default.
- W4385635331 hasConceptScore W4385635331C68762167 @default.
- W4385635331 hasConceptScore W4385635331C71240020 @default.
- W4385635331 hasConceptScore W4385635331C73555534 @default.
- W4385635331 hasConceptScore W4385635331C77088390 @default.
- W4385635331 hasLocation W43856353311 @default.
- W4385635331 hasOpenAccess W4385635331 @default.
- W4385635331 hasPrimaryLocation W43856353311 @default.
- W4385635331 hasRelatedWork W1550992468 @default.
- W4385635331 hasRelatedWork W1981676177 @default.
- W4385635331 hasRelatedWork W1990848495 @default.
- W4385635331 hasRelatedWork W2035617214 @default.
- W4385635331 hasRelatedWork W2738732738 @default.
- W4385635331 hasRelatedWork W2950684100 @default.
- W4385635331 hasRelatedWork W3093697811 @default.
- W4385635331 hasRelatedWork W4281983974 @default.
- W4385635331 hasRelatedWork W4281989173 @default.
- W4385635331 hasRelatedWork W4289774599 @default.
- W4385635331 isParatext "false" @default.
- W4385635331 isRetracted "false" @default.
- W4385635331 workType "article" @default.