| Publications | Product(s) Referenced | Publication Year | |
|---|---|---|---|
| "Shedding Light on Important Waters for Drug Design: Simulations versus Grid-Based Methods" Bucher, D.; Stouten, P.; Triballeau, N., J. Chem. Inf. Model., 2018, Article ASAP, DOI: 10.1021/acs.jcim.7b00642 | WaterMap | 2018 | |
| "Cheminformatics Analysis of Dynamic WNK-InhibitorInteractions" Kuenemann, M.A.; Fourches, D., Mol. Inf., 2018, Article ASAP, DOI: 10.1002/minf.201700138 | Desmond, Glide | 2018 | |
| "In silico Predicted Glucose-1-phosphate Uridylyltransferase (GalU) Inhibitors Block a Key Pathway Required for Listeria Virulence" Kuenemann, M.A.; Spears, P.A.; Orndorff, P.E., Fourches, D., Mol. Inf., 2018, 37, 1800004 | Glide, LigPrep | 2018 | |
| "Light Harvesting by Equally Contributing Mechanisms in a Photosynthetic Antenna Protein" Guberman-Pfeffer, M.J.; Greco, J.A.; Birge, R.R.; Frank, H.A.; Gascón, J.A., J. Phys. Chem. Lett., 2018, 9 (3), 563–568 | QSite | 2018 | |
| "Rapid assessment of conformational preferences in biaryl and aryl carbonyl fragments" Sanfeliciano, S.M.G.; Schaus, JM, PLOS ONE, 2018, 13 (3), e0192974 | Jaguar | 2018 | |
| ö | "High throughput evaluation of macrocyclization strategies for conformer stabilization" Sindhikara, D. and Borrelli, K., Nature, Scientific Reports , 2018, 8 (6585), doi:10.1038/s41598-018-24766-5 | LigPrep, Prime, Canvas, OPLS3, Macrocycles | 2018 |
| "Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation" Pérez-Benito, L.; Keränen, H.; van Vlijmen, H.; Tresadern, G., Nature, Scientific Reports, 2018, 8 (4883), doi:10.1038/s41598-018-23039-5 | Desmond, FEP+, OPLS3 | 2018 | |
| ö | "Accurate Modeling of Scaffold Hopping Transformations in Drug Discovery" Wang, L.; Deng, Y.; Wu, Y.; Kim, B.; LeBard, D.N.; Wandschneider, D.; Beachy, M.; Friesner, R.A.; Abel, R., J. Chem. Theory Comput., 2017, 13 (1), 42–54 | FEP+ | 2017 |
| ö | "Accelerating Drug Discovery Through Tight Integration of Expert Molecular Design and Predictive Scoring" Abel, R.; Mondal, S.; Masse, C.; Greenwood, J.; Harriman, G.; Ashwell, M.A.; Bhat, S.; Wester, R.; Frye, L.; Kapeller, R.; Friesner, R.A., Curr. Opin. Struct. Biol., 2017, 43, 38-44 | FEP+, WaterMap | 2017 |
| "Identification of Novel Fluorescent Probes Preventing PrPSc Replication in Prion Diseases" Zaccagnini, L.; Brogi, S.; Brindisi, M.; Gemma, S.; Chemi, G.; Legname, G.; Campiani, G.; Butini, S., European Journal of Medicinal Chemistry, 2017, 127 (15), 859–873 | Phase | 2017 |
ö indicates papers (co)authored by Schrödinger scientist(s).