Creative Biostructure

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MagHelix™ Structure Optimization

Creative Biostructure can provide custom MagHelix™ structure optimization services for your drug discovery and design projects. To obtain accurate structural information for drug design, we can perform structure determination by X-ray crystallography, nuclear magnetic resonance (NMR), and homology modeling. Moreover, Creative Biostructure offers further structure optimization services, there are three primary methods for structure optimization that are useful for drug design.

MagHelix™ Quantitative Structure Activity Relationship (QSAR) Analysis

QSAR models are regression or classification models used in the chemical and biological sciences and engineering. In QSAR modeling, the predictors consist of physico-chemical properties or theoretical molecular descriptors of chemicals; the QSAR response-variable could be a biological activity of the chemicals. There are three types of QSAR analysis: Fragment based (group contribution) QSAR, 3D-QSAR and Chemical descriptor based QSAR.

3D-QSAR refers to the application of force field calculations requiring three-dimensional structures, e.g. based on protein crystallography or molecule superimposition. With advanced two-dimensional (2D) or three-dimensional (3D) QSAR modeling technologies, such as Genetic Function Approximation (GFA), Comparative Molecular Field Analysis (CoMFA), Comparative Molecular Similarity Indices Analysis (CoMSIA), Hologram QSAR (HQSAR), Volsurf and Almond, Creative Biostructure can assess experimental data and create QSAR models to identify the correlation between biological activities and molecular properties.

MagHelix? Structure Optimization Figure 1. Model of molecular structure.

MagHelix™ Similarity Search/Clustering

Creative Biostructure provides ligand-similarity based lead identification without the need of the 3D structure of the target protein. It is believed that molecules sharing similar structures possess similar chemical and biological properties. Based on the molecular descriptors, fingerprint representations of molecular structure and/or descriptions of molecular surface shape, our scientists provide a series of tools to search for novel active compounds from external chemical databases.

MagHelix™ Scaffold Hopping

Experts from Creative Biostructure design and discover novel compounds based on known active chemicals with Scaffold Hopping techniques. Specifically, the central core structure (the scaffold) of a molecule will be modified and tested while the remaining chemical groups left intact.

Electrostatic and steric contour maps of CoMFA on 3D-QSAR  studies Figure 2. Electrostatic and steric contour maps of CoMFA on 3D-QSAR studies.

Creative Biostructure are capable of  providing various custom MagHelix™ drug discovery services. Please feel free to contact us for a detailed information.

References:
A. C. Aderson (2003). The process of structure-based drug design. Chem. Biol., 10(9): 787-797.
R. Vijayaraj, et al. (2012). 3D-QSAR studies on the inhibitory activity of trimethoprim analogues against Escherichia coli dihydrofolate reductase. Chem. Biol. Drug Des., 79(6): 935-942.
Quantitative structure–activity relationship. (https://en.wikipedia.org/wiki/Quantitative_structure%E2%80%93activity_relationship).


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