Life_Sciences

Application of Atypical Acetyl-lysine Methyl Mimetics in the Development of Selective Inhibitors of the Bromodomain-Containing Protein 7 (BRD7)/Bromodomain-Containing Protein 9 (BRD9) Bromodomains

http://feedproxy.google.com/~r/acs/jmcmar/~3/QT458clx_G0/acs.jmedchem.0c00075

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Journal of Medicinal Chemistry
DOI: 10.1021/acs.jmedchem.0c00075

Authors: Michael A. Clegg†‡?, Paul Bamborough†, Chun-wa Chung†, Peter D. Craggs†, Laurie Gordon†, Paola Grandi§, Melanie Leveridge†, Matthew Lindon†?, Gemma M. Liwicki†, Anne-Marie Michon§, Judit Molnar†#, Inmaculada Rioja†, Peter E. Soden†, Natalie H. Theodoulou†‡?, Thilo Werner§, Nicholas C. O. Tomkinson‡, Rab K. Prinjha†, and Philip G. Humphreys*†

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6-Amino[1,2,5]oxadiazolo[3,4-b]pyrazin-5-ol Derivatives as Efficacious Mitochondrial Uncouplers in STAM Mouse Model of Nonalcoholic Steatohepatitis

http://feedproxy.google.com/~r/acs/jmcmar/~3/FWMvK6adOsM/acs.jmedchem.0c00542

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Journal of Medicinal Chemistry
DOI: 10.1021/acs.jmedchem.0c00542

Authors: Joseph M. Salamoun†#, Christopher J. Garcia†#, Stefan R. Hargett‡, Jacob H. Murray†, Sing-Young Chen§, Martina Beretta§, Stephanie J. Alexopoulos§, Divya P. Shah§, Ellen M. Olzomer§, Simon P. Tucker??, Kyle L. Hoehn*‡§, and Webster L. Santos*†

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Validating the 1,2-Difluoro Motif As a Hybrid Bioisostere of CF3 and Et Using Matrix Metalloproteinases As Structural Probes

http://feedproxy.google.com/~r/acs/jmcmar/~3/o-RmWaxu_XI/acs.jmedchem.0c00648

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Journal of Medicinal Chemistry
DOI: 10.1021/acs.jmedchem.0c00648

Authors: Nathalie Erdeljac†, Christian Thiehoff†, Ravindra P. Jumde‡, Constantin G. Daniliuc†, Sandra Ho¨ppner§, Andreas Faust§, Anna K. H. Hirsch*‡?, and Ryan Gilmour*†

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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, 2020. http://dx.doi.org/10.1021/acs.jmedchem.9b02130
  • 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