Neann Mathai
Exscien (United States)(US)BioScientia (Poland)(PL)
Publications by Year
Research Areas
Computational Drug Discovery Methods, Protein Structure and Dynamics, Microbial Natural Products and Biosynthesis, Metabolomics and Mass Spectrometry Studies, Contact Dermatitis and Allergies
Most-Cited Works
- → Validation strategies for target prediction methods(2019)83 cited
- → Similarity-Based Methods and Machine Learning Approaches for Target Prediction in Early Drug Discovery: Performance and Scope(2020)55 cited
- → Scope of 3D Shape-Based Approaches in Predicting the Macromolecular Targets of Structurally Complex Small Molecules Including Natural Products and Macrocyclic Ligands(2020)28 cited
- → Cryo-EM structure of pleconaril-resistant rhinovirus-B5 complexed to the antiviral OBR-5-340 reveals unexpected binding site(2019)23 cited
- → Toxicity prediction using target, interactome, and pathway profiles as descriptors(2023)18 cited
- → Predicting the Skin Sensitization Potential of Small Molecules with Machine Learning Models Trained on Biologically Meaningful Descriptors(2021)16 cited
- → Computational prediction of frequent hitters in target-based and cell-based assays(2021)13 cited
- → Computational Applications in Secondary Metabolite Discovery (CAiSMD): an online workshop(2021)6 cited
- → BonMOLière: Small-Sized Libraries of Readily Purchasable Compounds, Optimized to Produce Genuine Hits in Biological Screens across the Protein Space(2021)4 cited
- → New Machine Learning Models for Predicting the Organic Cation Transporters OCT1, OCT2, and OCT3 Uptake(2025)1 cited