GEOM-Drug

Small molecule drugs perform biological functions by binding to particular protein pockets based on their 3D structures. Recently, both academia and industry started to focus on designing small molecule drugs in the 3D space instead of only using 2D graphs.

小分子药物（small molecule drugs）通过结合特定的蛋白质口袋（protein pockets）并基于自身三维结构（3D structures）发挥生物学功能。近年来，学术界与工业界均开始聚焦于在三维空间中开展小分子药物设计工作，而非仅采用二维图谱（2D graphs）进行研发。