Creative Biostructure

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MagHelix™ Virtual Screening

Creative Biostructure provides custom virtual screening services based on our unparalleled MagHelix™ structural biology platform. Given the 3D structure of a protein (by either X-ray crystallography, Electron Microscopy (EM), Nuclear Magnetic Resonance (NMR) or homology modeling), virtual screening searches for compounds that potentially bind with the target protein. Our MagHelix™ virtual screening services can significantly improve the hit rates and reduce the costs (e.g., labor cost) of compound screening.

MagHelix? Virtual Screening
Brian K. Shoichet. Virtual screening of chemical libraries. Nature 432, 862–865 (16 December 2004).

For proteins with solved 3D structures (from both in-house and public sources), Creative Biostructure can perform large-scale virtual High-Throughput Screening (HTS) against multiple public and commercial chemical databases. Creative Biostructure has also created own databases on the drug-like properties of different chemical species. Our scientists provide exceptional vitual HTS service with a hit rate ranging from 10% to 20%, which is much higher than normal HTS procedures (i.e., generally less than 1%).

MagHelix? Virtual Screening
Figure. New Approaches to Virtual Screening
Ivan Solt, Anna Tomin, Krisztian Niesz, ChemAxon Ltd (2013).

MagHelix™ Molecular Docking

We supply high-quality MagHelix™ molecular docking service, including target analysis and docking-based virtual screening. Target analysis is used to search and identify the active site(s) of a protein. Virtual screening is then applied to dock compounds/peptides into the active site(s) of a target protein and search for potential inhibitors.

MagHelix™ Molecular Dynamics (MD) Simulations

Our scientists offer MagHelix™ MD simulation service for biological macromolecules (e.g., a ligand-receptor complex). With the MD simulation platform, we can, for example, indentify biological functions or study a ligand recognition process, which otherwise could not be experimentally validated.

MagHelix™ Free Energy Calculations

In docking-based drug design, the main aim of molecular simulation is to predict the precise binding affinity. Approaches like our MagHelix™ Free Energy Perturbation (FEP) and Thermodynamic Integration (TI) can be employed to calculate the relative binding free energy between two molecules with good accuracy.

MagHelix™ Pharmacophore Modeling

Creative Biostructure can generate the pharmacophore hypothesis with molecular features and their spatial arrangement, which are required for the molecular recognition of a ligand by its receptor. We can also utilize pharmacophore models to screen virtual compound libraries and identify new ligands.

Virtual Screening,
Andrew R. Leach. Molecular Modeling: Principles and Applications, second edition. Published by Pearson Education EMA, January 2001