LigandBox

LigandBox is a database of 3D compound structures. Compound information is collected from the catalogues of various commercial suppliers, with approved drugs and biochemical compounds taken from KEGG and PDB databases. Each chemical compound in the database has several 3D conformers with hydrogen atoms and atomic charges, which are ready to be docked into receptors using docking programs. Various physical properties, such as aqueous solubility (LogS) and carcinogenicity have also been calculated to characterize the ADME-Tox properties of the compounds.

LigandBox乃三维化合物结构的数据库。该数据库中的化合物信息源自多家商业供应商的目录，其中已批准的药物和生物化学化合物选自KEGG和PDB数据库。数据库中的每一种化学化合物均包含多个三维构象，配有氢原子和原子电荷，可供通过对接程序对接至受体。此外，针对化合物的各种物理性质，如水溶性（LogS）和致癌性等，亦已进行计算，以表征其药物代谢与毒性（ADME-Tox）特性。