| Towards reproducible computational drug discovery N Schaduangrat, S Lampa, S Simeon, MP Gleeson, O Spjuth, ... Journal of cheminformatics 12, 1-30, 2020 | 178 | 2020 |
| Computer-aided drug design of bioactive natural products V Prachayasittikul, A Worachartcheewan, W Shoombuatong, ... Current Topics in Medicinal Chemistry 15 (18), 1780-1800, 2015 | 99 | 2015 |
| Probing the origins of human acetylcholinesterase inhibition via QSAR modeling and molecular docking S Simeon, N Anuwongcharoen, W Shoombuatong, AA Malik, ... PeerJ 4, e2322, 2016 | 75 | 2016 |
| Towards the revival of interpretable QSAR models W Shoombuatong, P Prathipati, W Owasirikul, A Worachartcheewan, ... Advances in QSAR modeling: applications in pharmaceutical, chemical, food …, 2017 | 41 | 2017 |
| A practical guide to machine-learning scoring for structure-based virtual screening VK Tran-Nguyen, M Junaid, S Simeon, PJ Ballester Nature Protocols 18 (11), 3460-3511, 2023 | 39 | 2023 |
| osFP: a web server for predicting the oligomeric states of fluorescent proteins S Simeon, W Shoombuatong, N Anuwongcharoen, L Preeyanon, ... Journal of cheminformatics 8, 1-15, 2016 | 30 | 2016 |
| AutoWeka: toward an automated data mining software for QSAR and QSPR studies C Nantasenamat, A Worachartcheewan, S Jamsak, L Preeyanon, ... Artificial neural networks, 119-147, 2015 | 29 | 2015 |
| Construction of quantitative structure activity relationship (QSAR) Models to predict potency of structurally diversed janus kinase 2 inhibitors S Simeon, N Jongkon Molecules 24 (23), 4393, 2019 | 26 | 2019 |
| Origin of aromatase inhibitory activity via proteochemometric modeling S Simeon, O Spjuth, M Lapins, S Nabu, N Anuwongcharoen, ... PeerJ 4, e1979, 2016 | 23 | 2016 |
| Investigation of Factors Affecting the Performance of in silico Volume Distribution QSAR Models for Human, Rat, Mouse, Dog & Monkey S Simeon, D Montanari, MP Gleeson Molecular informatics 38 (10), 1900059, 2019 | 14 | 2019 |
| Advances in QSAR modeling W Shoombuatong, P Prathipati, W Owasirikul, A Worachartcheewan, ... Springer, 2017 | 14 | 2017 |
| Unraveling the origin of splice switching activity of hemoglobin β-globin gene modulators via QSAR modeling S Simeon, R Möller, D Almgren, H Li, C Phanus-umporn, ... Chemometrics and Intelligent Laboratory Systems 151, 51-60, 2016 | 13 | 2016 |
| Elucidating the structure-activity relationship of curcumin and its biological activities C Nantasenamat, S Simeon, A Hafeez, V Prachayasittikul, ... Curcumin: Synthesis, Emerging Role in Pain Management and Health …, 2014 | 13 | 2014 |
| PepBio: Predicting the bioactivity of host defense peptides S Simeon, H Li, TS Win, AA Malik, AH Kandhro, T Piacham, ... RSC Advances 7 (56), 35119-35134, 2017 | 12 | 2017 |
| Structure-based virtual screening for PDL1 dimerizers: Evaluating generic scoring functions VK Tran-Nguyen, S Simeon, M Junaid, PJ Ballester Current Research in Structural Biology 4, 206-210, 2022 | 10 | 2022 |
| Towards reproducible computational drug discovery. J Cheminform 12: 9 N Schaduangrat, S Lampa, S Simeon, MP Gleeson, O Spjuth, ... | 7 | 2020 |
| Extending proteochemometric modeling for unraveling the sorption behavior of compound–soil interaction W Shoombuatong, S Nabu, S Simeon, V Prachayasittikul, M Lapins, ... Chemometrics and Intelligent Laboratory Systems 151, 219-227, 2016 | 6 | 2016 |
| Inactive-enriched machine-learning models exploiting patent data improve structure-based virtual screening for PDL1 dimerizers P Gómez-Sacristán, S Simeon, VK Tran-Nguyen, S Patil, PJ Ballester Journal of Advanced Research 67, 185-196, 2025 | 5 | 2025 |
| Insights into the EGFR SAR of N-phenylquinazolin-4-amine-derivatives using quantum mechanical pairwise-interaction energies S Simeon, N Jongkon, W Chotpatiwetchkul, MP Gleeson Journal of Computer-Aided Molecular Design 33, 745-757, 2019 | 5 | 2019 |
| Probing the origins of human acetylcholinesterase inhibition via QSAR modeling and molecular docking. PeerJ 4: e2322 S Simeon, N Anuwongcharoen, W Shoombuatong, AA Malik, ... | 5 | 2016 |