Structural Characterization of Proteins and Nucleic Acids in Complex with Drugs and Fragments for Structure Guided Drug Development

Dear Colleagues,

The elucidation of the structure of biological macromolecules and their complexes continues to provide powerful insights for the development of drugs: detailed information on binding sites, definition of structure–activity relationships, and the analysis of intermolecular interactions all allow for the rational design and improvement as well as discovery of drugs and the virtual screening of existing libraries of molecules against a desired target.

Over the years, structure-guided drug development, first based on structural elucidation of target-drug complexes, evolved in the screening of large chemical libraries (high-throughput screening) against a desired target, and finally in fragment screening, focused on the binding of small molecules to identify hot-spots, define fragment–target interactions, and subsequently elaborate them into larger molecules with high affinity.

This Special Issue of Molecules “Structural Characterization of Proteins and Nucleic Acids in Complex with Drugs and Fragments for Structure Guided Drug Development” aims to gather original contributions, letters, and review articles describing recent advances in structure-based drug development and discovery.

Topics will include the structural characterization of proteins and nucleic acids in complex with drugs and fragments by means of experimental techniques (NMR, X-ray crystallography) or computational approaches. This Special Issue welcomes contributions describing results obtained with new libraries and programs and advanced approaches specifically developed by synchrothron facilities.

Dr. Irene Russo Krauss
Dr. Gary Nigel Parkinson
Guest Editors

Manuscript Submission Information

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Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

• Intermolecular interactions
• Binding sites
• Fragment-based drug discovery
• High-throughput screening
• Structure-guided drug optimization
• Structure–function relationships
• Synchrotron facilities