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  • Publication
  • May 19, 2022
Plasticity in ligand recognition at somatostatin receptors
Michael J. Robertson, et al. Nature Structural & Molecular Biology, 2022, 29, 210-217
  • Publication
  • May 19, 2022
Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions
Leif D. Jacobson, et al. JCTC, 2022, 18(4), 2354-2366
  • Publication
  • May 5, 2022
Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models
Tianchuan Xu, et al. Journal of Chemical Theory and Computation, 2022, 18(9), 5710-5724
  • Publication
  • Apr 29, 2022
Intense bitterness of molecules: Machine learning for expediting drug discovery
Eitan Margulis, et al. Computational and Structural Biotechnology Journal, 2021, 19, 568-576
  • Publication
  • Jun 11, 2021
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., 2021
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With FEP+, “The Experiment is the Limit.”
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Over the past century, small molecule drugs have represented the dominant modality in drug research, enabling medical breakthroughs that have saved countless lives.

Tackling Drug Solubility: AbbVie and Schrödinger Collaborate to Advance Accurate Prediction Methods (FEP)
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