| Validation strategies for target prediction methods N Mathai, Y Chen, J Kirchmair Briefings in bioinformatics 21 (3), 791-802, 2020 | 73 | 2020 |
| Similarity-based methods and machine learning approaches for target prediction in early drug discovery: performance and scope N Mathai, J Kirchmair International Journal of Molecular Sciences 21 (10), 3585, 2020 | 31 | 2020 |
| Scope of 3D shape-based approaches in predicting the macromolecular targets of structurally complex small molecules including natural products and macrocyclic ligands Y Chen, N Mathai, J Kirchmair Journal of Chemical Information and Modeling 60 (6), 2858-2875, 2020 | 22 | 2020 |
| Cryo-EM structure of pleconaril-resistant rhinovirus-B5 complexed to the antiviral OBR-5-340 reveals unexpected binding site J Wald, M Pasin, M Richter, C Walther, N Mathai, J Kirchmair, VA Makarov, ... Proceedings of the National Academy of Sciences 116 (38), 19109-19115, 2019 | 21 | 2019 |
| Computational prediction of frequent hitters in target-based and cell-based assays C Stork, N Mathai, J Kirchmair Artificial Intelligence in the Life Sciences 1, 100007, 2021 | 14 | 2021 |
| Toxicity prediction using target, interactome, and pathway profiles as descriptors B Füzi, N Mathai, J Kirchmair, GF Ecker Toxicology Letters 381, 20-26, 2023 | 7 | 2023 |
| Predicting the skin sensitization potential of small molecules with machine learning models trained on biologically meaningful descriptors A Wilm, M Garcia de Lomana, C Stork, N Mathai, S Hirte, U Norinder, ... Pharmaceuticals 14 (8), 790, 2021 | 7 | 2021 |
| Computational applications in secondary metabolite discovery (CAiSMD): an online workshop F Ntie-Kang, KK Telukunta, SAT Fobofou, V Chukwudi Osamor, ... Journal of Cheminformatics 13 (1), 64, 2021 | 6 | 2021 |
| BonMOLiere: small-sized libraries of readily purchasable compounds, optimized to produce genuine hits in biological screens across the protein space N Mathai, C Stork, J Kirchmair International Journal of Molecular Sciences 22 (15), 7773, 2021 | 2 | 2021 |
| Optimising Small Sized Libraries of Purchasable Tool Compounds for Phenotypic Screens N Mathai, A Wedlake, D Pires, J Kirchmair GRC CADD: Data Analytics and Computational Modeling for Next Generation …, 2023 | | 2023 |
| Development, validation and application of in-silico methods to predict the macromolecular targets of small organic compounds NS Mathai The University of Bergen, 2021 | | 2021 |
| Performance and scope of similarity-based and machine learning approaches for predicting the macromolecular targets of small molecules N Mathai, J Kirchmair American Chemical Society SciMeetings 1 (2), 2020 | | 2020 |
| Molecular modelling of the Streptococcus pneumoniae serogroup 6 capsular polysaccharide antigens NS Mathai | | 2013 |
| Optimizing multivalent conjugate vaccine composition: A systematic approach to conformational analysis of carbohydrate antigens N Mathai, N Ravenscroft, M Kuttel ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 244, 2012 | | 2012 |
| Artificial Intelligence in the Life Sciences C Stork, N Mathai, J Kirchmair | | |
| CONFORMATIONAL STUDIES OF SEROGROUP 6 PNEUMOCOCCAL ANTIGENS. NS Mathai, N Ravenscroft, M Kuttel | | |
Johannes KirchmairUniversity of Vienna在 univie.ac.at 的电子邮件经过验证
Johannes KirchmairUniversity of Vienna在 univie.ac.at 的电子邮件经过验证
Michelle M. KuttelProfessor, Department of Computer Science, University of Cape Town在 uct.ac.za 的电子邮件经过验证