Prediction of Oral Bioavailability in Rats: Transferring Insights from in Vitro Correlations to (Deep) Machine Learning Models Using in Silico Model Outputs and Chemical Structure Parameters

Sebastian Schneckener, Sergio Grimbs, Jessica Hey, +5

Journal of Chemical Information and Modeling

Binding Kinetics Survey of the Drugged Kinome

Victoria Georgi, Felix Schiele, Benedict‐Tilman Berger, +9

Journal of the American Chemical Society

Biophysical ModelingDrug TargetEngineeringKinetics InformationSystems Pharmacology +15

Hybrid Stochastic--Deterministic Solution of the Chemical Master Equation

Stephan Menz, Juan C. Latorre, Christof Schütte, +1

Multiscale Modeling and Simulation

EngineeringStochastic AnalysisComputational ChemistryMarkov Chain Monte CarloChemistry +15

HIV Quasispecies Dynamics during Pro-Active Treatment Switching: Impact on Multi-Drug Resistance and Resistance Archiving in Latent Reservoirs

Max von Kleist, Stephan Menz, Hartmut Stocker, +3

PLoS ONE

ImmunologyViral DynamicLatent ReservoirsAntiviral DrugHuman Immunodeficiency Virus +15

Drug-Class Specific Impact of Antivirals on the Reproductive Capacity of HIV

Max von Kleist, Stephan Menz, Wilhelm Huisinga

PLoS Computational Biology

Prediction of Human Pharmacokinetics From Chemical Structure: Combining Mechanistic Modeling with Machine Learning

Andrea Grüber, Florian Führer, Stephan Menz, +3

Journal of Pharmaceutical Sciences

Combining Mechanistic ModelingPhysiologically Based PharmacokineticsPharmacokinetic ModelingMachine LearningEngineering +8

Quantifying the degree of persistence in random amoeboid motion based on the Hurst exponent of fractional Brownian motion

Natallia Makarava, Stephan Menz, Matthias Theves, +3

Physical Review E

Pattern FormationFractional Brownian MotionEngineeringRandom Amoeboid MotionRandom Way +13

BRD-810 is a highly selective MCL1 inhibitor with optimized in vivo clearance and robust efficacy in solid and hematological tumor models

Ulrike Rauh, Wei Guo, Michael H. Serrano‐Wu, +19

Nature Cancer

A deep neural network: mechanistic hybrid model to predict pharmacokinetics in rat

Florian Führer, Andrea Grüber, Holger Diedam, +3

Journal of Computer-Aided Molecular Design

Molecular PharmacologyPharmacokinetic ModelingPharmacological StudyMedicinePhysiology +6