Neann Mathai

Similarity-Based Methods and Machine Learning Approaches for Target Prediction in Early Drug Discovery: Performance and Scope

Neann Mathai, Johannes Kirchmair · International Journal of Molecular Sciences · 2020 · 56 citations · Full text

Pharmacy, Medicinal Chemistry, Computational Medicinal Chemistry +15

Scope of 3D Shape-Based Approaches in Predicting the Macromolecular Targets of Structurally Complex Small Molecules Including Natural Products and Macrocyclic Ligands

Ya Chen, Neann Mathai, Johannes Kirchmair · Journal of Chemical Information and Modeling · 2020 · 28 citations · Full text

Pharmacy, Bioinformatics, Medicinal Chemistry +17

Cryo-EM structure of pleconaril-resistant rhinovirus-B5 complexed to the antiviral OBR-5-340 reveals unexpected binding site

Jiri Wald, Marion Pasin, Martina Richter et al. · Proceedings of the National Academy of Sciences · 2019 · 23 citations · Full text

Life Sciences, Infectious Diseases, Pharmacology +17

Toxicity prediction using target, interactome, and pathway profiles as descriptors

Barbara Füzi, Neann Mathai, Johannes Kirchmair et al. · Toxicology Letters · 2023 · 19 citations · Full text

Pharmacy, Data Science, Toxicology +16

Predicting the Skin Sensitization Potential of Small Molecules with Machine Learning Models Trained on Biologically Meaningful Descriptors

Anke Wilm, Marina García de Lomana, Conrad Stork et al. · Pharmaceuticals · 2021 · 18 citations · Full text

Pharmacy, Medicinal Chemistry, Pharmacology +14