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  • Publication
  • Feb 1, 2024
Enabling Structure-Based Drug Discovery Utilizing Predicted Models
Miller, et al. Cell, 2024, 187(3), 521-525
  • Publication
  • Jan 22, 2024
The maximal and current accuracy of rigorous protein-ligand binding free energy calculations
Ross, et al. Communications Chemistry, 2023, 6(222)
  • Publication
  • Jan 22, 2024
Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding?
Vögele, et al. J. Chem. Theory Comput., 2023, 19(22), 8414–8422
  • Publication
  • Dec 13, 2023
Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279
Leit, et al. J. Med. Chem., 2023, 66(15), 10473–10496
  • Publication
  • Nov 20, 2023
Geometric Deep Learning for Structure-Based Ligand Design
Powers, et al. ACS Central Science, 2023
  • Publication
  • Aug 28, 2023
FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning
C’sar de Oliveira, et al. Journal of Chemical Information and Modeling, 2023
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