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· publication by Schrödinger author
·A Descriptor Set for Quantitative Structure-Property Relationship Prediction in Biologics
Kannan Sankar, Kyle Trainor, Levi L. Blazer, Jarrett J. Adams, Sachdev S. Sidhu, Tyler Day, Elizabeth Meiering, Johannes K. X. Maier
Biologics Drug Discovery
·Accurate Prediction of Protein Thermodynamic Stability Changes upon Residue Mutation using Free Energy Perturbation
Guido Scarabelli, Eliud O. Oloo, Johannes K.X. Maier, Agustina Rodriguez-Granillo
Biologics Drug Discovery
·Potency- and Selectivity-Enhancing Mutations of Conotoxins for Nicotinic Acetylcholine Receptors Can Be Predicted Using Accurate Free-Energy Calculations
Dana Katz, Michael A. DiMattia, Dan Sindhikara, Hubert Li, Nikita Abraham, Abba E. Leffler
Biologics Drug Discovery
OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space
Lu C.; Wu C.; Ghoreishi D.; Chen W.; Wang L.; Damm W.; Ross G.A.; Dahlgren M.K.; Russell E.; Von Bargen C.D.; Abel R.; Friesner R.A.; and Harder E.D.
Materials Science
Small Molecule Drug Discovery
Biologics Drug Discovery
·Potency-Enhancing Mutations of Gating Modifier Toxins for the Voltage-Gated Sodium Channel NaV1.7 Can Be Predicted Using Accurate Free-Energy Calculations
Katz, D.; Sindhikara, D.; DiMattia, M.; Leffler, A.E.
Biologics Drug Discovery
·Automated Design of Macrocycles for Therapeutic Applications: From Small Molecules to Peptides and Proteins
Sindhikara, S.; Wagner, M.; Gkeka, P.; Güssregen, S.; Tiwari, G.; Hessler, G.; Yapici, E.; Li, Z.; Evers, E.;
Small Molecule Drug Discovery
Biologics Drug Discovery
·Improving the Accuracy of Protein Thermostability Predictions for Single Point Mutations
Duan, J.; Lupyan, D.; Wang, L.
Biologics Drug Discovery
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.
Biologics Drug Discovery
Advancing Therapeutic Protein Discovery and Development through Comprehensive Computational and Biophysical Characterization
Gentiluomo, L.; Svilenov, H.; Augustijn, D.; Bialy, I.; Greco, M.; et. al.
Biologics Drug Discovery
·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.
Biologics Drug Discovery
·Predicting mutations deleterious to function in beta-lactamase TEM1 using MM-GBSA
Negron, C.; Pearlman, D.A.; del Angel, G.
Biologics Drug Discovery
·Relative Binding Affinity Prediction of Charge-Changing Sequence Mutations with FEP in Protein–Protein Interfaces
Clark, A.J.; Negron, C.; Hauser, K.; Sun, M.; Wang, L.; Abel, R.; Friesner, R.A.