Docking rigid macrocycles using Convex-PL, AutoDock Vina, and RDKit in the D3R Grand Challenge 4

Maria Kadukova 1, 2 Vladimir Chupin 2 Sergei Grudinin 1
1 NANO-D - Algorithms for Modeling and Simulation of Nanosystems
Inria Grenoble - Rhône-Alpes, LJK - Laboratoire Jean Kuntzmann, INPG - Institut National Polytechnique de Grenoble
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Maria Kadukova, Vladimir Chupin, Sergei Grudinin. Docking rigid macrocycles using Convex-PL, AutoDock Vina, and RDKit in the D3R Grand Challenge 4. Journal of Computer-Aided Molecular Design, Springer Verlag, 2019, pp.1-10. ⟨10.1007/s10822-019-00263-3⟩. ⟨hal-02434514⟩

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