The Future of AI-Driven Drug Discovery: From Protein Folding to Generative Molecule Design
Artificial intelligence has already transformed protein structure prediction. But the future of drug discovery goes far beyond folding proteins. The next evolution combines structure prediction, binding affinity modeling, and generative AI to create a fully automated, end-to-end drug discovery pipeline. With open-source models enabling transparency and innovation, AI-driven platforms are rapidly reshaping how new therapeutics are discovered. Open-Source Structure-to-Affinity: Building Predictive Drug Discovery on OpenFold3 Phase 1: Accurate Protein Structure Prediction The foundation of AI-driven drug discovery begins with reliable protein structure modeling. Modern deep learning systems can: Predict 3D protein conformations from sequence Identify binding pockets Model protein complexes Reduce dependence on experimental crystallography This structural intelligence accelerates early-stage target validation. Phase 2: Binding Affinity Prediction After predic...