[1]

  • R. Nakajima, H. Oono, S. Sugiyama, Y. Matsueda, T. Ida, S. Kakuda, J. Hirata, A. Baba, A. Makino, R. Matsuyama, R.D. White, R.. Wurz, Y. Shin, X. Min, A. Guzman-Perez, Z. Wang, A. Symons, S.K. Singh, S.R. Mothe, S. Belyakov, A. Chakrabarti, and S. Shuto, "Discovery of [1,2,4]Triazolo[1,5-a]pyridine Derivatives as Potent and Orally Bioavailable RORγt Inverse Agonists", ACS Medicinal Chemistry Letters, 2020. http://dx.doi.org/10.1021/acsmedchemlett.9b00649
  • Every crystal structure counts: combining 24 agonist-bound hFXR crystal structures for drug discovery using ensemble machine learning

    [1]

  • J. Xia, Z. Wang, Y. Huan, W. Xue, X. Wang, Y. Wang, Z. Liu, J. Hsieh, L. Zhang, S. Wu, Z. Shen, H. Zhang, and X.S. Wang, "Pose Filter-Based Ensemble Learning Enables Discovery of Orally Active, Nonsteroidal Farnesoid X Receptor Agonists", Journal of Chemical Information and Modeling, 2020. http://dx.doi.org/10.1021/acs.jcim.9b01030
  • very interesting article by Prof. Karplus’ lab: development, implementation, and performance of a hydration shell model in the spirit of PHS of Beglov and Roux and applied it to microsecond MD simulations of protein systems of various sizes

    [1]

  • V. Ovchinnikov, S. Conti, E.Y. Lau, F.C. Lightstone, and M. Karplus, "Microsecond Molecular Dynamics Simulations of Proteins Using a Quasi-Equilibrium Solvation Shell Model", Journal of Chemical Theory and Computation, 2020. http://dx.doi.org/10.1021/acs.jctc.9b01072
  • Astra-Zeneca

    [1]

  • R.T. Howard, P. Hemsley, P. Petteruti, C.N. Saunders, J.A. Molina Bermejo, J.S. Scott, J.W. Johannes, and E.W. Tate, "Structure-Guided Design and In-Cell Target Profiling of a Cell-Active Target Engagement Probe for PARP Inhibitors", ACS Chemical Biology, vol. 15, pp. 325-333, 2020. http://dx.doi.org/10.1021/acschembio.9b00963
  • 3 insightful articles on the possibility to miniaturize organism testing through miniaturized models:

    Overview at the Wyss Institute
    [1]
    [2]

  • A. Herland, B.M. Maoz, D. Das, M.R. Somayaji, R. Prantil-Baun, R. Novak, M. Cronce, T. Huffstater, S.S.F. Jeanty, M. Ingram, A. Chalkiadaki, D. Benson Chou, S. Marquez, A. Delahanty, S. Jalili-Firoozinezhad, Y. Milton, A. Sontheimer-Phelps, B. Swenor, O. Levy, K.K. Parker, A. Przekwas, and D.E. Ingber, "Quantitative prediction of human pharmacokinetic responses to drugs via fluidically coupled vascularized organ chips", Nature Biomedical Engineering, 2020. http://dx.doi.org/10.1038/s41551-019-0498-9
  • R. Novak, M. Ingram, S. Marquez, D. Das, A. Delahanty, A. Herland, B.M. Maoz, S.S.F. Jeanty, M.R. Somayaji, M. Burt, E. Calamari, A. Chalkiadaki, A. Cho, Y. Choe, D.B. Chou, M. Cronce, S. Dauth, T. Divic, J. Fernandez-Alcon, T. Ferrante, J. Ferrier, E.A. FitzGerald, R. Fleming, S. Jalili-Firoozinezhad, T. Grevesse, J.A. Goss, T. Hamkins-Indik, O. Henry, C. Hinojosa, T. Huffstater, K. Jang, V. Kujala, L. Leng, R. Mannix, Y. Milton, J. Nawroth, B.A. Nestor, C.F. Ng, B. O’Connor, T. Park, H. Sanchez, J. Sliz, A. Sontheimer-Phelps, B. Swenor, G. Thompson, G.J. Touloumes, Z. Tranchemontagne, N. Wen, M. Yadid, A. Bahinski, G.A. Hamilton, D. Levner, O. Levy, A. Przekwas, R. Prantil-Baun, K.K. Parker, and D.E. Ingber, "Robotic fluidic coupling and interrogation of multiple vascularized organ chips", Nature Biomedical Engineering, 2020. http://dx.doi.org/10.1038/s41551-019-0497-x
  • Bayer:

    [1]

  • U. Lücking, E. Boulard, V. Zibulski, P. Lienau, L. Oertel, M. Schaefer, and U. Ganzer, "Increasing Complexity: A Practical Synthetic Approach to Three‐Dimensional, Cyclic Sulfoximines and First Insights into Their in vitro Properties", Chemistry – A European Journal, 2020. http://dx.doi.org/10.1002/chem.201905461