Molecular docking is a computational technique used in structural biology, bioinformatics, and drug discovery to predict the preferred orientation, conformation, and binding affinity of a ligand (small molecule) with a target macromolecule (typically a protein). The primary goal of molecular docking is to understand and predict the nature of the interaction between the ligand and the macromolecule, which can be crucial in drug design and other molecular recognition processes.
1. AutoDock Vina
vina.scripps.edu/
2. Mgltools
ccsb.scripps.e...
3. BIOVIA Discovery Studio Visualizer
discover.3ds.c...
4. Open Babel
sourceforge.ne...
********config file************
receptor = .pdbqt
ligand = .pdbqt
center_x =
center_y=
center_z =
size_x =
size_y =
size_z =
energy_range = 4
exhaustiveness = 8
***********************end***********************
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12 сен 2024
