CD ComputaBio announced the launch of molecular docking service, which has a wide range of applications in the field of enzymology research and drug design. Molecular docking is a structure-based drug design method that predicts the binding mode and affinity by studying the interaction of organic small molecule ligands with biological macromolecular receptors. Molecular docking is an important method to realize structure-based drug design. Since 1982, the Kuntz team at California State University, San Francisco developed the first molecular docking software DOCK (the current version is 6.7), and scientists have developed a variety of theoretical models and docking algorithms. The important theoretical models and corresponding docking methods provided by CD ComputaBio include: (1) Lock-and-key model, rigid docking (2) Induced fit model, flexible docking and semi-flexible docking (3) Conformation ensemble model, ensemble docking “Our molecular docking service mainly focuses on two aspects of research, including combination model prediction and high-throughput virtual screening. If conditions permit, for the combination mode prediction, we need to check the reproducibility of the combined conformation of the docking software, that is, to perform re-dock or self-dock. For high-throughput virtual screening, we need to check screening performance, including enrichment rate and goodness of fit. Only through rigorous and scientific processing can we ensure that the simple docking process can get accurate calculation results.” Commented Senior Scientist of CD ComputaBio. “In drug design, the molecular docking method is mainly used to search for small molecules that have good affinity with receptor biomacromolecules from the small molecule database, and conduct pharmacological tests to discover new lead compounds. CD ComputaBio’s molecular docking service uses advanced drug design software and excellent docking software. It can consider the flexibility of the protein, a good interaction model mediated by water molecules and metal ions.” He added. CD ComputaBio’s molecular docking service provides accurate approximations of real molecular behavior and has proven to be very useful for understanding the biochemical basis of physiological events at different stages of drug development, even in different fields such as materials science. The company has an excellent molecular simulation and drug design team. The technicians have rich research experience and high-quality project execution capabilities, and can provide customers with high-quality molecular docking services.

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EnzymeDrug development