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Virtual screening and crystallographic studies reveal an unexpected γ-lactone derivative active against MptpB as a potential antitubercular agent

Giulia Cazzaniga, Matteo Mori, Fiorella Meneghetti, Laurent R. Chiarelli, Giovanni Stelitano, Isabella Caligiuri, Flavio Rizzolio, Samuele Ciceri, Giulio Poli, Diana Staver,

European Journal of Medicinal Chemistry · 2022 · 16 citations · 32 references

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32

Crystal structure refinement with<i>SHELXL</i>

George M. Sheldrick · Acta Crystallographica Section C Structural Chemistry · 2014 · 41.1K citations · Full text

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<i>WinGX</i>and<i>ORTEP for Windows</i>: an update

Louis J. Farrugia · Journal of Applied Crystallography · 2012 · 11.6K citations

, , +17

<i>Mercury 4.0</i>: from visualization to analysis, design and prediction

Clare F. Macrae, Ioana Şovago, Simon J. Cottrell et al. · Journal of Applied Crystallography · 2019 · 4.6K citations · Full text

<i>PARST</i>95 – an update to <i>PARST</i>: a system of Fortran routines for calculating molecular structure parameters from the results of crystal structure analyses

M. Nardelli · Journal of Applied Crystallography · 1995 · 3.2K citations

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LigandScout:  3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters

Gerhard Wolber, Thierry Langer · Journal of Chemical Information and Modeling · 2004 · 1.9K citations