Leveraging AlphaFold2 Structural Space Exploration for Generating Drug Target Structures in Structure-Based Virtual Screening

This approach uses AlphaFold2 (an AI that predicts 3D protein shapes) not just to get one structure per protein, but to explore many plausible shapes of a drug target. These AI‑generated shapes are then used as ‘locks’ in large-scale virtual screening to find small‑molecule ‘keys’ (drug candidates) that fit, even when proteins flex or change shape.