Publications
| ö | "General Theory of Fragment Linking in Molecular Design: Why Fragment Linking Rarely Succeeds and How to Improve Outcomes" Yu, HS.; Modugula, K.; Ichihara, O.; Kramschuster, K.; Keng, S.; Abel, R.; Wang, L., J. Chem. Theory Comput., 2021, 17 (1), 450–462 | FEP+ | 2021 |
| "Clobetasol Propionate Is a Heme-Mediated Selective Inhibitor of Human Cytochrome P450 3A5" Wright, W.C.; Chenge, J.; Wang, J.; Girvan, H.M.; Yang, L.; Chai, S.C.; Huber, A.D.; Wu, J.; Oladimeji, P.O.; Munro, A.W.; Chen, T., J. Med. Chem., 2020, 63 (3), 1415–1433 | Desmond, Glide, Maestro, Protein Preparation Wizard | 2020 | |
| ö | "Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects" Schindler, C.; Baumann, H.; Blum, A.; Böse, D.; Buchstaller, H-P.; Burgdorf, L.; et al. , J. Chem. Inf. Model., 2020, Preprint, xx-xx | FEP+ | 2020 |
| ö | "Quantifying the Extent of Ligand Incorporation and the Effect on Properties of TiO2 Thin Films Grown by Atomic Layer Deposition Using an Alkoxide or an Alkylamide" Dufond, M.E.; Diouf, M.W.; Badie, C.; Laffon, C.; Parent, P.; Ferry, D.; Grosso, D.; Kools, J.C.S.; Elliott, S.D.; Santinacci, L., Chem. Mater., 2020, 32 (4), 1393-1407 | MS Jaguar | 2020 |
| 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 |
ö indicates papers (co)authored by Schrödinger scientist(s).