| Publications | Product(s) Referenced | Publication Year | |
|---|---|---|---|
| ö | "Prediction of Accurate Binding Modes Using Combination of Classical and Accelerated Molecular Dynamics and Free-Energy Perturbation Calculations: An Application to Toxicity Studies" Fratev, F.; Steinbrecher, T.B.; Jónsdóttir, S.O., ACS Omega, 2018, 3(4), 4357–4371 | FEP+ | 2018 |
| "Computational Macrocyclization: From de novo Macrocycle Generation to Binding Affinity Estimation" Wagner, V.; Jantz, L.; Briem, H.; Sommer, K.; Rarey, M.; Christ, C., ChemMedChem, 2018, 12, 1866-1872 | Glide, FEP+ | 2018 | |
| ö | "Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by way of a Modern Free Energy Calculation Protocol and Force Field" Wang, L.; Wu, Y.; Deng, Y.; Kim, B.; Pierce, L.; Krilov, G.; Lupyan, D.; Robinson, S.; Dahlgren, M.; Greenwood, J.; Romero, D.; Masse, C.; Knight, J.; Steinbrecher, T.; Beuming, T.; Damm, W.; Harder, E.; Sherman, W.; Brewer, M.; Wester, R.; et al., J. Am. Chem. Soc., 2018, 137, 2695-2703 | FEP+ | 2018 |
| "The effects of competitive primary and secondary amine reactivity on the structural evolution and properties of an epoxy thermoset resin during cure: A molecular dynamics study" Estridge, C.E., J. Polymer., 2018, 141, 12 - 20 | 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 | |
| "Computational Tool for Fast In silico Evaluation of hERG K+ Channel Affinity" Chemi, G.; Gemma S.; Campiani, G.; Brogi, S.; Butini, S.; Brindisi, M., Front. Chem. , 2017, 5 (7), 1-9 | Phase | 2017 | |
| ö | "Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors" Kuhn, B.; Tichy, M.; Wang, L.; Robinson, S.; Martin, R.E.; Kuglstatter, A.; Benz, J.; Giroud, M.; Schirmeister, T.; Abel, R.; Diederich, F.; Hert, J., J. Med. Chem., 2017, 60 (6), 2485–2497 | Glide, FEP+, OPLS3e | 2017 |
| ö | "Predicting the Effect of Amino Acid Single-Point Mutations on Protein Stability--Large-Scale Validation of MD-Based Relative Free Energy Calculations" Steinbrecher, T.; Zhu, C.; Wang, L.; Abel, A.; Negron, C.; Pealman, D.; Feyfant, E.; Duan, J.; Sherman, W., J. Mol. Biol. , 2017, 429 (7), 948-963 | Desmond, Protein Preparation Wizard, FEP+ | 2017 |
ö indicates papers (co)authored by Schrödinger scientist(s).