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Biological macromolecules are organic compounds, predominantly composed of carbon atoms. The carbon atoms are covalently bonded with hydrogen, oxygen, nitrogen, and other minor elements. There are four major biological macromolecule classes: carbohydrates, lipids, proteins, and nucleic acids.
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Updated: May 6, 2026

Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules

Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules

Published on: March 22, 2019

MacGen: A Web Server for Structure-Based Macrocycle Design.

Zhihan Zhang^1,2, Dongliang Ke^1,2, Chengshan Jin^1,2

¹Shanghai Engineering Research Center of Molecular Therapeutics & New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai 200062, China.

Journal of Chemical Information and Modeling

|December 12, 2024

Summary

This summary is machine-generated.

MacGen is a new web tool for structure-based macrocycle design. It helps drug designers find suitable linkers to create novel macrocycles, improving drug properties.

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Area of Science:

Medicinal Chemistry
Computational Drug Design
Chemical Biology

Background:

Macrocyclization is key in drug design, enhancing binding affinity, selectivity, and cell permeability.
Rational drug design increasingly utilizes macrocyclic compounds.

Purpose of the Study:

Introduce MacGen, a web tool for structure-based macrocycle design.
Facilitate the identification of suitable linkers for macrocycle formation.

Main Methods:

MacGen identifies ligand exit vector pairs for cyclization.
It searches an indexed 3D linker database for compatible linkers.
The tool offers configurable parameters for tailored linker selection.

Main Results:

MacGen efficiently finds 3D linkers matching geometric constraints of exit vectors.
An indexed database accelerates the acquisition of diverse linkers.
The tool supports exploration of macrocyclic chemical space.

Conclusions:

MacGen provides a user-friendly platform for structure-based macrocycle design.
It enables rapid exploration of macrocyclic drug candidates.
The tool is accessible online for researchers.