The process of predicting how a small molecule (ligand) interacts with a larger molecule (enzyme or protein) at the binding site. This can help to understand the potential effectiveness of the small molecule as a drug or inhibitor.
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2-(acetamido)-4-bromo-5-methoxybenzoic acid
2-methylsulfanyl-3-(4-chlorophenyl)-3H-quinazolin-4-one
