Structure-based understanding of binding affinity and mode of estrogen receptor α agonists and antagonists S Lee, MG Barron PLoS One 12 (1), e0169607, 2017 | 45 | 2017 |
In Silico Site-Directed Mutagenesis Informs Species-Specific Predictions of Chemical Susceptibility Derived From the Sequence Alignment to Predict Across … JA Doering, S Lee, K Kristiansen, L Evenseth, MG Barron, I Sylte, ... Toxicological Sciences 166 (1), 131-145, 2018 | 44 | 2018 |
A mechanism-based 3D-QSAR approach for classification and prediction of acetylcholinesterase inhibitory potency of organophosphate and carbamate analogs S Lee, MG Barron Journal of computer-aided molecular design 30, 347-363, 2016 | 41 | 2016 |
Development of 3D-QSAR model for acetylcholinesterase inhibitors using a combination of fingerprint, molecular docking, and structure-based pharmacophore approaches S Lee, MG Barron Toxicological Sciences 148 (1), 60-70, 2015 | 31 | 2015 |
Human nephrotoxicity prediction models for three types of kidney injury based on data sets of pharmacological compounds and their metabolites S Lee, YM Kang, H Park, MS Dong, JM Shin, KT No Chemical Research in Toxicology 26 (11), 1652-1659, 2013 | 25 | 2013 |
Calculation of the solvation free energy of neutral and ionic molecules in diverse solvents S Lee, KH Cho, CJ Lee, GE Kim, CH Na, Y In, KT No Journal of chemical information and modeling 51 (1), 105-114, 2011 | 19 | 2011 |
3D-QSAR study of steroidal and azaheterocyclic human aromatase inhibitors using quantitative profile of protein–ligand interactions S Lee, MG Barron Journal of Cheminformatics 10, 1-13, 2018 | 17 | 2018 |
PMFF: development of a physics-based molecular force field for protein simulation and ligand docking SB Hwang, CJ Lee, S Lee, S Ma, YM Kang, KH Cho, SY Kim, OY Kwon, ... The Journal of Physical Chemistry B 124 (6), 974-989, 2020 | 12 | 2020 |
A generalized G-SFED continuum solvation free energy calculation model S Lee, KH Cho, YM Kang, HA Scheraga, KT No Proceedings of the National Academy of Sciences 110 (8), E662-E667, 2013 | 12 | 2013 |
PXR ligand classification model with SFED-weighted WHIM and CoMMA descriptors SL Ma, JY Joung, S Lee, KH Cho, KT No SAR and QSAR in Environmental Research 23 (5-6), 485-504, 2012 | 9 | 2012 |
Development of surface-SFED models for polar solvents S Lee, KH Cho, WE Acree Jr, KT No Journal of chemical information and modeling 52 (2), 440-448, 2012 | 9 | 2012 |
Identification of inhibitor binding hotspots in Acinetobacter baumannii β-ketoacyl acyl carrier protein synthase III using molecular dynamics simulation Y Ha, M Jang, S Lee, JY Lee, WC Lee, S Bae, J Kang, M Han, Y Kim Journal of Molecular Graphics and Modelling 100, 107669, 2020 | 3 | 2020 |
An empirical model for gas phase acidity and basicity estimation H You, GE Kim, CH Na, S Lee, CJ Lee, KH Cho, Y Akiyama, T Ishida, ... SAR and QSAR in Environmental Research 25 (2), 91-115, 2014 | 3 | 2014 |
Application of 3D‐QSAR Approaches to Classification and Prediction of Aquatic Toxicity S Lee, MG Barron Chemometrics and Cheminformatics in Aquatic Toxicology, 417-432, 2021 | | 2021 |