Molecular conformation searching method based on hybrid fireworks algorithm
A firework algorithm and molecular conformation technology, applied in the field of computer-aided drug design, can solve problems such as low prediction accuracy and long time for molecular docking, and achieve the effects of improving accuracy, reducing average time, and increasing speed
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[0055] In Example 1, the docking of 195 receptor-ligand complexes in the core set of the PDBbind standard test set was used as the test object, and the search method of the present invention was used for molecular docking, and each complex docking was run 30 times. figure 2 It is a flow chart of Embodiment 1 of the present invention, combined below figure 2 to elaborate.
[0056] Preferably, this embodiment is implemented in the framework of the molecular docking software Autodock Vina (abbreviated as Vina), and the scoring function of Vina is used as the fitness function. Specific steps are as follows:
[0057] (1) Convert the pdb file of the protein and the mol2 file of the ligand into pdbqt files respectively;
[0058] (2) Set the range of the receptor binding pocket, that is, set the center position of the docking box (center_x, center_y, center_z), length, width, and height (size_x, size_y, size_z);
[0059] (3) Generate initial fireworks: initialize N initial firewo...
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