Macrocycles in Drug Discovery

Dear Colleagues,

Macrocycles are a ring architecture of 12 or more atoms that allows them to highly dynamically adapt to large receptor surfaces, e.g. in protein–protein interactions (PPIs). Macrocycles cover the chemical space between small molecules and monoclonal antibodies (mABs) and potentially combine the best of the two worlds. Recent progress in the synthetic accessibility of the macrocycle space (e.g. DEL, MCR) open new opportunities to answer pressing questions in the field: What is the relationship between the 2D space and the 3D conformational hyperspace and drug-like properties? How can drug-like properties be designed into macrocyclic structures? What structural features will help to increase passive membrane permeation? Can design rules be elaborated to increase the drug likeliness of macrocycles? How can the success rate of virtual screening methods for macrocycles be enhanced? Much greater understanding of the relationship between the conformational and biological space must be generated. Such knowledge will propel macrocycles into the league of next generation drugs. Novel design and synthetic strategies to provide different classes of macrocycles will grow the impact of macrocyles on drug discovery.

This Special Issue aims to highlight multiple aspects of macrocycles, from synthetic chemistry to conformational design, to applications in drug discovery and computational screening methods.

Prof. Dr. Alexander Dömling
Dr. Shabnam Shaabani
Guest Editors

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