🚀 MolDeriveX is officially open-sourced! Our core methodology paper, “Multi-objective generative algorithm enables broad-spectrum antibiotic derivatization”. We are thrilled to release the complete codebase of our synergistic local-global generative framework, empowering the community to combat the escalating AMR crisis.

🔥 Highlighted Updates in this Release:

• 🔬 Large-Scale Validation: Open-sourced the evaluation pipelines for 260 Gram-positive antibiotics, demonstrating performance that consistently outperforms state-of-the-art baselines.
• 💡 Beyond Human Intuition: Included the Linezolid optimization case study, showcasing MolDeriveX’s ability to autonomously rediscover eNTRy rules and identify novel, biologically validated motifs.
• 🧬 Physics-Verified Pipelines: Integrated configurations for all-atom molecular dynamics (MD) simulations to validate outer membrane permeability and target engagement.