Binding Affinity Is Not Binding Behavior: Reframing Learned Molecular Recognition around Kinetics, Conformational Change, and Residence Time

Résumé fourni par la source

Equilibrium affinity remains a central descriptor of molecular recognition, yet it cannot by itself explain how rapidly a ligand reaches its target, which conformational states enable binding, how the complex reorganizes after encounter, which pathways control dissociation, or how long target engagement persists under changing biological conditions. This limitation is increasingly consequential for computational pharmaceutical science because models trained primarily on affinity labels may learn

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