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IEEE/ICACT20260263 Slide.17
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Different CYP enzymes metabolize different drugs due to structural differences. CYP3A4 has a large 920 cubic angstrom pocket accepting bulky substrates. CYP2D6 has a smaller 540 cubic angstrom pocket preferring basic compounds. CYP2C19 shows intermediate characteristics with 680 cubic angstroms. Our system predicts which enzyme will metabolize new drugs based on pocket size compatibility, key residue interactions, and shape complementarity. | |
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