NCL-3D: A 3D Natural Compound Library for Structure-Based Drug Discovery

In recent years, virtual chemical library screening has emerged as a very important tool and method for finding new leads in the drug discovery process. The first requirement in virtual screening is searchable three dimensional (3D) structure libraries of chemical compounds. Since traditional herbal medicine is a rich source for modern, molecular target-specific drug discovery, our center has been interested in the development of a structure-based approach to discover promising lead compounds using structure-based drug discovery approach from natural products isolated from traditional herbal medicine. In this reports, we present NCL-3D, a searchable 3D structure library of small molecules from natural products and their derivatives.