Publications
| ö | "Combining Cloud-Based Free Energy Calculations, Synthetically Aware Enumerations and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization" Ghanakota, P.; Bos, P.; Konze, K.; Staker, J.; Marques, G.; Marshall, K.; Leswing, K.; Abel, R.; Bhat, S., ChemRxiv, 2020, Preprint, xx-xx | FEP+ | 2020 |
| ö | "Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations" Cappel, D.; Jerome, S.; Hessler, G.; Matter, H., J. Chem. Inf. Model., 2020, 60 (3), 1432-1444 | FEP+ | 2020 |
| ö | "Large-Scale In Vitro Functional Testing and Novel Variant Scoring via Protein Modeling Provide Insights Into Alkaline Phosphatase Activity in Hypophosphatasia" Del Angel, G.; Reynders, J.; Negron, C.; Steinbrecher, T.; Mornet, E., Hum Mutat., 2020, DOI: 10.1002/humu.24010, | BioLuminate® | 2020 |
| ö | "A Free Energy Perturbation Approach to Estimate the Intrinsic Solubilities of Drug-like Small Molecules" Mondal, S; Tresadern, G.; Greenwood, J.; Kim, B.; Kaus, J.; Wirtala, M.; Steinbrecher, T.; Wang, L.; Masse, C.; Farid, R.; Abel, R., ChemRxiv., 2020, preprint, https://doi.org/10.26434/chemrxiv.10263077.v1 | FEP+ | 2020 |
| ö | "A Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding" Miller, E.; Murphy, R.; Sindhikara, D.; Borrelli, K.; Grisewood, M.; Ranalli, F.; Dixon, S.; Jerome, S.; Boyles, N.; Day, T.; Ghanakota, P.; Mondal, S.; Rafi, S.B.; Troast, D.M.; Abel, R.; Friesner, R.A., ChemRxiv, 2020, Preprint, 1 | Glide, , Phase, Prime, FEP+ | 2020 |
| ö | "Discovery of Potent, Selective, and Orally Bioavailable Inhibitors of USP7 with In Vivo Anti-Tumor Activity" Leger, P.R.; Hu, D.X.; Biannic, B.; Bui, M.; Han, X.; et. al., J. Med. Chem., 2020, 63 (10), 5398–5420 | FEP+ | 2020 |
| "Molecular Stacking Effect in Small-Molecular OLEDs Prepared with Solution Process" Lee, J.Y.; Kim, J.; Kim, H.; Min Suh, M.C., ACS Appl. Mater. Interfaces, 2020, 12 (20), 23244–23251 | Desmond | 2020 | |
| "Advancing Therapeutic Protein Discovery and Development through Comprehensive Computational and Biophysical Characterization" Gentiluomo, L.; Svilenov, H.; Augustijn, D.; Bialy, I.; Greco, M.; et. al., Mol. Pharmaceutics, 2020, 17(2), 426-440 | 2020 | ||
| "Highland Games: A Benchmarking Exercise in Predicting Biophysical and Drug Properties of Monoclonal Antibodies from Amino Acid Sequences" Coffman, J.; Marques, B.; Orozco, R.; Aswath, M.; Mohammad, H.; et. al. , Biotechnology and Bioengineering, 2020, DOI: 10.1002/bit.27349, 1-16 | 2020 | ||
| "Ancillary Ligand Increases the Efficiency of Heteroleptic Ir-based Triplet Emitters in OLED Devices" Baek, S.-Y.; Kwak, S.-Y.; Kim, S.-T.; Hwang, K.Y.; Koo, H.; Son, W.-J.; Choi, B.; Kim, S.; Choi, H.; Baik, M.-H. , Nature Communications, 2020, 11, 2292 | MS Jaguar | 2020 |
ö indicates papers (co)authored by Schrödinger scientist(s).