Mois : février 2020

Discovery of [1,2,4]Triazolo[1,5-a]pyridine Derivatives as Potent and Orally Bioavailable RORγt Inverse Agonists


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  • 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, vol. 11, pp. 528-534, 2020. http://dx.doi.org/10.1021/acsmedchemlett.9b00649
  • An artificial intelligence approach to pro-actively inspire drug discovery with recommendations



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  • S.L. Rohall, L. Auch, J. Gable, J. Gora, J. Jansen, Y. Lu, E. Martin, M. Pancost-Heidebrecht, B. Shirley, N. Stiefl, and M. Lindvall, "An Artificial Intelligence Approach to Proactively Inspire Drug Discovery with Recommendations", Journal of Medicinal Chemistry, vol. 63, pp. 8824-8834, 2020. http://dx.doi.org/10.1021/acs.jmedchem.9b02130
  • Unlocking the potential of late-stage functionalisation: an accurate and fully automated method for the rapid characterisation of multiple regioisomeric products

    Eli Lilly with ICIQ:

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  • J. Richardson, G. Sharman, F. Martínez-Olid, S. Cañellas, and J.E. Gomez, "Unlocking the potential of late-stage functionalisation: an accurate and fully automated method for the rapid characterisation of multiple regioisomeric products", Reaction Chemistry & Engineering, vol. 5, pp. 779-792, 2020. http://dx.doi.org/10.1039/C9RE00431A
  • Molecular dynamics trajectories for 630 coarse-grained drug-membrane permeations

    a useful database by Hoffmann et al. (Max Planck Institute for Polymer Research) containing trajectories from 15,120 MD simulations of small-molecule drugs permeating across a phospholipid membrane.

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  • C. Hoffmann, A. Centi, R. Menichetti, and T. Bereau, "Molecular dynamics trajectories for 630 coarse-grained drug-membrane permeations", Scientific Data, vol. 7, 2020. http://dx.doi.org/10.1038/s41597-020-0391-0
  • RASS‐Enabled S/P–C and S–N Bond Formation for DEL Synthesis

    Flood, Baran, Dawson et al.

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  • D.T. Flood, X. Zhang, X. Fu, Z. Zhao, S. Asai, B.B. Sanchez, E.J. Sturgell, J.C. Vantourout, P. Richardson, M.E. Flanagan, D.W. Piotrowski, D.K. Kölmel, J. Wan, M. Tsai, J.S. Chen, P.S. Baran, and P.E. Dawson, "RASS‐Enabled S/P−C and S−N Bond Formation for DEL Synthesis", Angewandte Chemie, vol. 132, pp. 7447-7453, 2020. http://dx.doi.org/10.1002/ange.201915493
  • Pose Filter-Based Ensemble Learning Enables Discovery of Orally Active, Nonsteroidal Farnesoid X Receptor Agonists

    Every crystal structure counts: combining 24 agonist-bound hFXR crystal structures for drug discovery using ensemble machine learning

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  • 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, vol. 60, pp. 1202-1214, 2020. http://dx.doi.org/10.1021/acs.jcim.9b01030
  • Microsecond Molecular Dynamics Simulations of Proteins Using a Quasi-Equilibrium Solvation Shell Model

    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

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  • 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, vol. 16, pp. 1866-1881, 2020. http://dx.doi.org/10.1021/acs.jctc.9b01072