Welcome to DockThor Portal

Dear User: A new version of DockThor with Virtual Screening capability is available at the temporary link www.dockthor.lncc.br/v2. Enjoy it!

The DockThor Portal, developed by the group GMMSB/LNCC, is a free receptor-ligand docking server idealized to facilitate and enable the use of the docking methodology by the academic community. The implemented DockThor ® program is a flexible-ligand and rigid-receptor grid based method that employs a multiple solution genetic algorithm along the MMFF94S molecular force field scoring function. The main steps of the ligand and protein set up are available on the DockThor Portal, being possible to change the amino acid residues protonation states and include cofactors ( e.g. structural water molecules, metals, organic molecules) as rigid entities. The user can also customize the main parameters of the energy grid and the genetic algorithm.

The results of the docking process can be analyzed and sorted automatically. The analysis parameters can also be customized by the user. The DockThor Portal employs the computational facilities provided by the Brazilian SINAPAD (Sistema Nacional de Alto Desempenho) high performance platform.

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