Spackman, Peter R.; Yu, Li-Juan; Morton, Craig J.; Parker, Michael William; Bond, Charles S.; Spackman, Mark A.; Jayatilaka, Dylan; Thomas, Sajesh P.
Most structure‐based drug discovery methods utilize crystal structures of receptor proteins. Crystal engineering, on the other hand, utilizes the wealth of chemical information inherent in small‐molecule crystal structures in the Cambridge Structural Database (CSD). We show that the interaction surfaces and shapes of molecules in experimentally determined small‐molecule crystal structures can serve as effective tools in drug discovery. Our description of the shape and interaction propensities...[Show more]
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