Integration of Structural Biology Data in Lead Drug Discovery and Optimization

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Background

Most drug targets are macromolecules (i.e., proteins, nucleic acids, and their complexes). The rational design and testing of drug-lead compounds targeting specific sites on a macromolecule can be driven by a knowledge of the macromolecular target structure and of the atomic details of its interactions with small compounds. 
Traditionally, macromolecular NMR and X-ray crystallography have been the experimental structural techniques of choice for structure-based drug lead discovery, with Cryo-EM the latest addition to the same toolbox. Structural data contributes to the design and generation of initial lead compounds and to the subsequent pharmaceutical chemistry process that bridges from lead to final active pharmaceutical drug.
The advance in structural biology methodologies, computational approaches, and high-throughput methods provided researchers with a huge amount of bewildering data. The integration of such data in the drug development pipeline, in order to convert information into knowledge, has always been a non-trivial problem and constitutes one of the most exciting applications of the so-called “Integrative Structural Biology”. Novel drug leads are developed under a variety of constraints on their molecular/chemical properties, and their bioavailability. At the same time, the molecular details of the lead-target binding are crucial to predict and rationalize most of those requirements. In order to obtain a lead/drug which satisfies all those requirements, it has been customary to carry out a series of independent calculations/measurements that estimate/assess them in turn, independently and individually. This Research Topic will focus on novel approaches for integration of in silico analyses and experimental structural data in workflows for the discovery of new drugs, ultimately supporting the faster and more efficient delivery of drugs to the market.
This Research Topic accepts Original Research articles, Perspectives, and Reviews. Topics of interest include, but are not limited to, the following:
• Methods to select leads/drugs that select targets based on joint estimations of several properties at once.
• In silico lead/drug design and screening taking into account molecular conformational mobility.
• Fragment screening and high-throughput approaches for structural-based drug discovery. 
• Identification and structural characterization of novel potential drug targets.
• New insights in the structural biology and drug discovery of difficult targets.
• Multi-Objective Optimization Drug Design. 
• Structural biology and drug repurposing.

Keywords: Structural Biology, Structural Data, Drug Discovery, Drug Target, Optimization, in silico, Screening, High-Throughput

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