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The use of small-molecule structures to complement protein-ligand crystal structures in drug discovery.

ABSTRACT: Many ligand-discovery stories tell of the use of structures of protein-ligand complexes, but the contribution of structural chemistry is such a core part of finding and improving ligands that it is often overlooked. More than 800?000 crystal structures are available to the community through the Cambridge Structural Database (CSD). Individually, these structures can be of tremendous value and the collection of crystal structures is even more helpful. This article provides examples of how small-molecule crystal structures have been used to complement those of protein-ligand complexes to address challenges ranging from affinity, selectivity and bioavailability though to solubility.

SUBMITTER: Groom CR

PROVIDER: S-EPMC5349436 | biostudies-literature | 2017 Mar

REPOSITORIES: biostudies-literature

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The use of small-molecule structures to complement protein-ligand crystal structures in drug discovery.

Groom Colin R CR Cole Jason C JC

Acta crystallographica. Section D, Structural biology 20170222 Pt 3

Many ligand-discovery stories tell of the use of structures of protein-ligand complexes, but the contribution of structural chemistry is such a core part of finding and improving ligands that it is often overlooked. More than 800 000 crystal structures are available to the community through the Cambridge Structural Database (CSD). Individually, these structures can be of tremendous value and the collection of crystal structures is even more helpful. This article provides examples of how small-mo ...[more]

PMID: 28291759

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