| Improving conformer generation for small rings and macrocycles based on distance geometry and experimental torsional-angle preferences S Wang, J Witek, GA Landrum, S Riniker Journal of chemical information and modeling 60 (4), 2044-2058, 2020 | 120 | 2020 |
| Rationalization of the membrane permeability differences in a series of analogue cyclic decapeptides J Witek, S Wang, B Schroeder, R Lingwood, A Dounas, HJ Roth, ... Journal of chemical information and modeling 59 (1), 294-308, 2018 | 61 | 2018 |
| Combining machine learning and molecular dynamics to predict P-glycoprotein substrates C Esposito, S Wang, UEW Lange, F Oellien, S Riniker Journal of Chemical Information and Modeling 60 (10), 4730-4749, 2020 | 32 | 2020 |
| Effect of flexibility, lipophilicity, and the location of polar residues on the passive membrane permeability of a series of cyclic decapeptides S Wang, G Konig, HJ Roth, M Fouché, S Rodde, S Riniker Journal of medicinal chemistry 64 (17), 12761-12773, 2021 | 28 | 2021 |
| Use of molecular dynamics fingerprints (MDFPs) in SAMPL6 octanol–water log P blind challenge S Wang, S Riniker Journal of computer-aided molecular design 34 (4), 393-403, 2020 | 23 | 2020 |
| Evaluation of nine condensed-phase force fields of the GROMOS, CHARMM, OPLS, AMBER, and OpenFF families against experimental cross-solvation free energies S Kashefolgheta, S Wang, WE Acree, PH Hünenberger Physical Chemistry Chemical Physics 23 (23), 13055-13074, 2021 | 12 | 2021 |
| Incorporating NOE-derived distances in conformer generation of cyclic peptides with distance geometry S Wang, K Krummenacher, GA Landrum, BD Sellers, P Di Lello, ... Journal of Chemical Information and Modeling 62 (3), 472-485, 2022 | 10 | 2022 |
| Volume-scaled common nearest neighbor clustering algorithm with free-energy hierarchy RG Weiß, B Ries, S Wang, S Riniker The Journal of Chemical Physics 154 (8), 2021 | 9 | 2021 |
| Machine learning with and for molecular dynamics simulations S Riniker, S Wang, P Bleiziffer, L Böselt, C Esposito Chimia 73 (12), 1024-1024, 2019 | 6 | 2019 |
| Machine learning in the area of molecular dynamics simulations S Wang, S Riniker | 5 | 2020 |
| Passing the barrier–How computer simulations can help to understand and improve the passive membrane permeability of cyclic peptides SM Linker, S Wang, B Ries, T Stadelman, S Riniker Chimia 75 (6), 518-521, 2021 | 4 | 2021 |
| Conformation of Macrocycles and Learning from Molecular Dynamics Data S Wang ETH Zurich, 2021 | | 2021 |
| Volume-Scaled Common Nearest Neighbor Clustering Algorithm with Free-Energy Hierarchy R Gregor Weiß, B Ries, S Wang, S Riniker arXiv e-prints, arXiv: 2009.08757, 2020 | | 2020 |
| Simulation Studies on the Lipid Interaction and Conformation of Novel Drug-Delivery Pseudopeptidic Polymers S Wang, F Bresme The Journal of Physical Chemistry B 121 (39), 9113-9125, 2017 | | 2017 |
Sereina RinikerETH Zurichethz.ch의 이메일 확인됨
