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· publication by Schrödinger author
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.
Materials Science
Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 2. Identification of Hair Dye Substance Database Analogs in the Max Weaver Dye Library
Williams, T.N., Van Den Driessche, G.A., Valery, A.R.B., Fourches, D., Freeman, H.S.
Materials Science
·Conformational Free Energy Changes via an Alchemical Path without Reaction Coordinates
He, P., Zhang, B.W., Arasteh, S., Wang, L., Abel, R., Levy, R.M.
Small Molecule Drug Discovery
·Modeling the value of predictive affinity scoring in preclinical drug discovery
Abel, R., Manas, E.S., Friesner, R.A., Farid, R.S., Wang, L.
Small Molecule Drug Discovery
·The Role of Bridging Water and Hydrogen Bonding as Key Determinants of Noncovalent Protein–Carbohydrate Recognition
Ruvinsky, A.M.; Aloni, I.; Cappel, D.; Higgs, C.; Marshall, K.; Rotkiewicz, P.; Repasky, M.; Feher, V.A.; Feyfant, E.; Hessler, G.; Matter, H.
Small Molecule Drug Discovery
·qFit-ligand reveals widespread conformational heterogeneity of drug-like molecules in X-ray electron density maps
van Zundert, G.; Hudson, B.M.; de Oliveira, S.; Keedy, D.A.; Fonseca, R.; Heliou, A.; Suresh, P.; Borrelli, K.; Day, T.; Fraser, J.; van den Bedem, H.
Small Molecule Drug Discovery
·AggScore: Prediction of aggregation-prone regions in proteins based on the distribution of surface patches
Sankar, K.; Krystek, S.R. Jr; Carl, S.M.; Day, T.; Maier, J.K.X.
Biologics Drug Discovery
·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.
Small Molecule Drug Discovery
·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.
Small Molecule Drug Discovery
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.
Small Molecule Drug Discovery
Computational Tool for Fast In silico Evaluation of hERG K+ Channel Affinity
Chemi, G.; Gemma S.; Campiani, G.; Brogi, S.; Butini, S.; Brindisi, M.
Small Molecule Drug Discovery
·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.