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Mercury crystallography software online10/26/2022 ![]() X-ray diffraction, either on crystalline material or on amorphous powders, is still routinely used in the pharmaceutical industry for the characterization of drugs, drug polymorphism, and pseudopolymorphism. ![]() Yet, the potential of X-ray crystallography was already evidenced as it allowed the unambiguous structure determination of penicillin. The first X-ray diffraction by protein crystals was reported in the early thirties, but nearly 30 years passed before the atomic crystallographic structure of myoglobin was published. Here, we review theoretical and practical aspects as well as the pros and cons of using X-ray crystallography in the drug discovery process. Given the low numbers of compounds needed in a fragment library, compared to the hundreds of thousand usually present in drug-like compound libraries, it now becomes feasible to screen a whole fragment library using X-ray crystallography, providing a wealth of structural details that will fuel the fragment to drug process. As fragment-based drug discovery emerged in the recent years, X-ray crystallography has also become a powerful screening technology, able to provide structural information on complexes involving low-molecular weight compounds, despite weak binding affinities. ![]() X-ray crystallography has proven to be an invaluable tool in this respect, as it is able to provide exquisitely comprehensive structural information about the interaction of a ligand with a pharmacological target. With the advent of structural biology in the drug discovery process, medicinal chemists gained the opportunity to use detailed structural information in order to progress screening hits into leads or drug candidates. ![]()
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