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Journal of Computer-Aided Molecular Design|May 26, 2022
Multi-task convolutional neural networks for predicting in vitro clearance endpoints from molecular imagesAndrés Martínez Mora, Vigneshwari Subramanian, Filip MiljkovićJournal of Chemical Information and Modeling|October 15, 2013
Visually interpretable models of kinase selectivity related features derived from field-based proteochemometricsVigneshwari Subramanian, Peteris Prusis, Lars-Olof Pietilä, et al.ACS Omega|November 24, 2025
Prediction of Permeability and Efflux Using Multitask LearningPhilip Ivers Ohlsson, Gian Marco Ghiandoni, Susanne Winiwarter, et al.Journal of Chemical Information and Modeling|April 21, 2020
Multisolvent Models for Solvation Free Energy Predictions Using 3D-RISM Hydration Thermodynamic DescriptorsVigneshwari Subramanian, Ekaterina Ratkova, David Palmer, et al.Molecular Pharmaceutics|October 17, 2019
Toward Explainable Anticancer Compound Sensitivity Prediction via Multimodal Attention-Based Convolutional EncodersMatteo Manica, Ali Oskooei, Jannis Born, et al.Journal of Cheminformatics|September 27, 2025
PKSmart: an open-source computational model to predict intravenous pharmacokinetics of small moleculesSrijit Seal, Maria-Anna Trapotsi, Manas Mahale, et al.Xenobiotica; the Fate of Foreign Compounds in Biological Systems|August 21, 2024
Perspectives on the use of machine learning for ADME prediction at AstraZenecaErik Gawehn, Nigel Greene, Filip Miljković, et al.Nucleic Acids Research|September 26, 2019
Signatures of cell death and proliferation in perturbation transcriptomics data-from confounding factor to effective predictionBence Szalai, Vigneshwari Subramanian, Christian H Holland, et al.Medchemcomm|August 16, 2018
3D proteochemometrics: using three-dimensional information of proteins and ligands to address aspects of the selectivity of serine proteasesVigneshwari Subramanian, Qurrat Ul Ain, Helena Henno, et al.Elife|February 15, 2022
Patient-specific Boolean models of signalling networks guide personalised treatmentsArnau Montagud, Jonas Béal, Luis Tobalina, et al.Pageof 2