PDBQT files

PDBQT files are specialized data files used in molecular docking simulations, aiding in drug discovery. They extend the standard PDB (Protein Data Bank) format by including information about atomic charges (Q) and rotatable bonds (T), allowing programs to accurately model how a molecule like a drug might fit into a target protein. These files help scientists understand potential interactions between molecules, guiding the design of effective drugs. Essentially, PDBQT files contain detailed 3D structures and properties needed for computational tools to predict molecular binding and behavior.