AI-based Scaffold Hopping

Our AI molecule generation platform provides a powerful tool for patent boosting, lead generation, and optimization. The platform was co-designed and co-developed by HitGen AI team and a top Internet company using world-leading technology. The scaffold hopping algorithm is able to generate a huge size of novel, drug-like compounds based on DEL hit compounds or published drugs, taking into consideration of activity, molecular properties, and medicinal chemistry insight. Our own scoring system allows us to rapidly evaluate, rank, and select generated molecules based on their docking scores, affinity predictions (evaluated by 3DCNN algorithm), ADMET predictions and synthesis accessibility scores (SAS). Potent (single nM biochemical potency achieved), novel, and patentable compounds have been generated by the platform and validated by in-house discovery projects.