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Leveraging QSPR-guided ZIF selection for MWCNTs/ZIF-8 platforms for electrochemical immunosensing of lactoferrin2026 Journal of Electroanalytical Chemistry article Engineering Electrochemical sensors and biosensors
Calvin Carl Harilal, Matshidiso Lephalala, Mohd Shahbaaz, Anjali Gupta, Suvardhan Kanchi, Gloria Ebube Uwaya, +1 more
0citations -
QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool2024 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
Helle W. van den Maagdenberg, Martin Šícho, David Alencar Araripe, Sohvi Luukkonen, Linde Schoenmaker, Michiel Jespers, +7 more
26citations -
Prediction of the Extent of Blood–Brain Barrier Transport Using Machine Learning and Integration into the LeiCNS-PK3.0 Model2025 Pharmaceutical Research article Computer Science Computational Drug Discovery Methods Open access
Berfin Gülave, Helle W. van den Maagdenberg, Luke van Boven, Gerard J. P. van Westen, Elizabeth C. M. de Lange, J. G. Coen van Hasselt
7citations -
Graph neural networks for surfactant multi-property prediction2024 Colloids and Surfaces A Physicochemical and Engineering Aspects article Chemistry Surfactants and Colloidal Systems Open access cited by 1 patent
Christoforos Brozos, Jan G. Rittig, Elie Akanny, Christina Kohlmann, Alexander Mitsos
30citations -
Physiologically Based Modelling Framework for Prediction of Pulmonary Pharmacokinetics of Antimicrobial Target Site Concentrations2022 Clinical Pharmacokinetics article Medicine Antibiotics Pharmacokinetics and Efficacy Open access
Linda B. S. Aulin, Sebastian Tommi Tandar, Torben van Zijp, Etienne van Ballegooie, Piet H. van der Graaf, Mohammed A. A. Saleh, +2 more
11citations -
Predicting the equivalent alkane carbon number of oils using graph neural networks and quantum mechanical descriptors2025 Computers & Chemical Engineering article Computer Science Computational Drug Discovery Methods Open access
Christoforos Brozos, Jan G. Rittig, Elie Akanny, Philipp Eiden, Alexander Mitsos
0citations -
Predicting the Temperature Dependence of Surfactant CMCs Using Graph Neural Networks2024 Journal of Chemical Theory and Computation article Chemistry Surfactants and Colloidal Systems Open access cited by 1 patent
Christoforos Brozos, Jan G. Rittig, Elie Akanny, Christina Kohlmann, Alexander Mitsos
21citations -
A property database of fuel compounds with emphasis on spark-ignition engine applications2020 Applications in Energy and Combustion Science article Chemical Engineering Advanced Combustion Engine Technologies Open access
Florian vom Lehn, Liming Cai, Rupali Tripathi, Rafal Broda, Heinz G. Pitsch
48citations -
Integrating Pharmacokinetics and Quantitative Systems Pharmacology Approaches in Generative Drug Design2025 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Helle W. van den Maagdenberg, Jikke de Mol van Otterloo, J. G. Coen van Hasselt, Piet H. van der Graaf, Gerard J. P. van Westen
12citations -
Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS2024 arXiv (Cornell University) preprint Physics and Astronomy Advanced Chemical Physics Studies Open access
Simon Müller, Thomas Nevolianis, Miquel García‐Ratés, Christoph Riplinger, Kai O. Leonhard, Irina V. Smirnova
0citations
25 results