Macrocycle Docking Service
In the evolving field of drug discovery, macrocyclic compounds are a promising class of molecules due to their unique structures and properties. CD ComputaBio provides you with a professional macrocyclic docking service aimed at accurately modeling the interactions between macrocyclic compounds and their biological targets.
Introduction to Macrocycle Docking
Unlike small molecule ligands during docking due to their macrocyclic structure, macrocyclic compounds typically have multiple conformational degrees of freedom that can significantly affect the binding mode of docking. Docking of macrocyclic compounds takes full account of these complex conformational dynamics, enabling a more comprehensive exploration of the potential binding postures of macrocyclic compounds in the active sites or binding pockets of their target biomolecules. Through this specialized technology, CD ComputaBio is able to provide clients with more accurate molecular docking results, including not limited to docking scoring, binding mode analysis, etc., to assist in drug discovery and chemical biology research.
Figure 1. Macrocycle Docking Service. (Martin S J, et al., 2020)
Our Service
Macrocycle docking service provides professional introduction for drug design and molecular interaction research. Our professionals have expertise in molecular docking and result analysis to ensure accurate and reliable results. Macrocycle docking service performs complex docking calculations. We screen the provided macrocycle ligands based on protein datasets (such as PDB data) covering related protein structures.
Trajectory Analysis
- Backbone fluctuation analysis (RMSD, RMSF)
- Conformational transition analysis (PCA, simple normal mode analysis, secondary structure analysis, potential energy surface scanning, dominant conformation identification)
- Conformational Change and Functional Impact Analysis
- Surface Properties Modeling Service
Applications of Macrocycle Docking
Macrocycle docking simulation service is of great significance in drug discovery and development. This docking method helps to gain a deeper understanding of molecular interactions. Macrocycle docking service is available for the following simulation systems:
Our Advantages
The leading drug design software was used and excellent docking software to provide p macrocycle docking service. The upgrade of the Graphical Processor Unit (GPU) has greatly increased the speed of docking simulations.
The development of predictive models has made it possible to filter out some compounds with toxic and side effects in the early stages of drug development.
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CD ComputaBio's macrocycle docking is the primary method used in drug design. This technology is to place the ligand molecule in the position of the active site of the receptor molecule, and then in real time according to the principles of geometric complementation, energy complementation and chemical environment complementarity. For inquiries or to schedule a consultation, please contact us.
References:
- Martin S J, Chen I J, Chan A W E, et al. Modelling the binding mode of macrocycles: Docking and conformational sampling. Bioorganic & medicinal chemistry, 2020, 28(1): 115143.
- Figure 2. Hazama D, Yin Y, Murata Y, et al. Macrocyclic peptide-mediated blockade of the CD47-SIRPα interaction as a potential cancer immunotherapy. Cell Chemical Biology, 2020, 27(9): 1181-1191. e7.
* For Research Use Only.
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