Combining Group-Contribution Concept and Graph Neural Networks Toward Interpretable Molecular Property Models

Adem R.N. Aouichaoui, Fan Fan, Seyed Soheil Mansouri, +2

Journal of Chemical Information and Modeling

EngineeringInteraction NetworkMolecular BiologyGroup-contribution ConceptComputational Chemistry +18

Efficient multiparty quantum key agreement with collective detection

Wei Huang, Qi Su, Bin Liu, +3

Scientific Reports

Rationalizing Secondary Pharmacology Screening Using Human Genetic and Pharmacological Evidence

Aimée M. Deaton, Fan Fan, Wei Zhang, +3

Toxicological Sciences

Drug TargetPharmacotherapySafety-related Drug FailuresPharmacological StudyAdverse Effects +14

The integration of pharmacophore-based 3D QSAR modeling and virtual screening in safety profiling: A case study to identify antagonistic activities against adenosine receptor, A2A, using 1,897 known drugs

Fan Fan, Dora Toledo Warshaviak, Hisham K. Hamadeh, +1

PLoS ONE

Drug TargetHit IdentificationChemical BiologySafety PharmacologyMedicinal Chemistry +14

Application of interpretable group-embedded graph neural networks for pure compound properties

Adem R.N. Aouichaoui, Fan Fan, Jens Abildskov, +1

Computers & Chemical Engineering

EngineeringMachine LearningChemical AnalysisMolecular BiologyNetwork Analysis +19

A proteomic platform to identify off-target proteins associated with therapeutic modalities that induce protein degradation or gene silencing

Xin Liu, Ye Zhang, Lucas D. Ward, +6

Scientific Reports

Uncovering the roles of dihydropyrimidine dehydrogenase in fatty-acid induced steatosis using human cellular models

Kelly Sullivan, Sheetal Kumar, Xin Liu, +5

Scientific Reports

A Graph Neural Network Model with a Transparent Decision-Making Process Defines the Applicability Domain for Environmental Estrogen Screening

Fan Fan, Gang Wu, Yining Yang, +5

Environmental Science & Technology

Utilization of Human Nuclear Receptors as an Early Counter Screen for Off-Target Activity: A Case Study with a Compendium of 615 Known Drugs

Fan Fan, Rong Hu, Anke Munzli, +8

Toxicological Sciences

Drug TargetEarly Counter ScreenHuman Nuclear ReceptorsDifferent LigandsNuclear Hormone Receptors +19

Visualization of the Topic Space of Argument Search Results in args.me

Yamen Ajjour, Henning Wachsmuth, Dora Kiesel, +6

EngineeringArgumentation AnalysisArgument Search ResultsSystem DemonstrationsLanguage Processing +16