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  • 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
  • Apr 18, 2023
Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation
Shan Sun, et al. Journal of Chemical Information and Modeling, 2023
  • 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
  • Jun 11, 2020
GemSpot: A Pipeline for Robust Modeling of Ligands into Cryo-EM Maps
Robertson, et al. Structure, 2020, 28(6), 707-716.e3
  • Publication
  • Jan 30, 2020
GemSpot: A Pipeline for Robust Modeling of Ligands into CryoEM Maps
Robertson, et al. bioRxiv, 2019, 750778, Preprint
  • Publication
  • Jan 22, 2020
Clobetasol Propionate Is a Heme-Mediated Selective Inhibitor of Human Cytochrome P450 3A5
Wright, et al. J. Med. Chem., 2020, 63 (3), 1415-1433
  • Publication
  • Jun 28, 2019
Small-molecule targeting of MUSASHI RNA-binding activity in acute myeloid leukemia
Minuesa, et al. Nature Communications, 2019, 10, 2691 (2019)
  • Publication
  • Sep 7, 2018
How To Deal with Multiple Binding Poses in Alchemical Relative Protein-Ligand Binding Free Energy Calculations
Kaus, et al. J. Chem. Theory Comput., 2015, 11(6), 2670-2679
  • Publication
  • Sep 7, 2018
Computational Macrocyclization: From de novo Macrocycle Generation to Binding Affinity Estimation
Wagner, et al. ChemMedChem, 2018, 12, 1866-1872
  • Publication
  • Sep 7, 2018
Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation Study
Ker’nen, et al. J. Chem. Theory Comput., 2017, 13, 1439-1453
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