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Special Issue "Macrocycles in Drug Discovery"

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".

Deadline for manuscript submissions: 31 October 2019

Special Issue Editors

Guest Editor
Prof. Dr. Alexander Dömling

Department of Drug Design, University of Groningen, Groningen, The Netherlands
Website | E-Mail
Interests: multicomponent reaction chemistry; drug discovery; automation in synthetic chemistry; super artificial intelligence; artificial macrocycles
Guest Editor
Dr. Shabnam Shaabani

Drug Design Group, Faculty of Science and Engineering, University of Groningen, Groningen, The Netherlands
Website | E-Mail
Interests: drug discovery; catalysis; nano technology; robotics; organic synthesis

Special Issue Information

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

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1800 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.


  • Macrocycles
  • Synthetic Macrocycles
  • Natural Product Macrocycles
  • 2D Space
  • 3D Space
  • Drug Discovery
  • Synthesis
  • Conformation
  • Computational Screening
  • Drug Design
  • Property Design
  • Membrane Permeation

Published Papers

This special issue is now open for submission, see below for planned papers.

Planned Papers

The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.

  1. Author: Tomi Sawyer

Affiliation: Merck & Co., Inc., Kenilworth, United States

  1. Author: Cuauhtemoc Perez Gonzalez

Affiliation: Universidad Autónoma Metropolitana, Departamento de Sistemas Biológicos, Mexico City, Mexico

  1. Author: Danny Hung-Chieh Chou

Affiliation: University of Utah, Department of Biochemistry, Salt Lake City, United States

  1. Author: Akiharu Satake

Affiliation: Tokyo University of Science, Department of Chemistry, Tokyo, Japan

Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
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