Creative Biostructure
The Complete Solution for Complete Science
Accelerating Lead Discovery through Structural Insights

MagHelix™ Drug Design

Creative Biostructure is the leading-service provider for novel drug design and early phase compound development programs. The field of structure-based drug design is a rapidly growing area, in which the explosion of genomic, proteomic, and structural information has provided hundreds of new targets and opportunities for future drug lead discovery. With the latest computational clusters and software, our seasoned scientists guarantee excellent services in all aspects of molecular modeling. Experts from Creative Biostructure can perform MagHelix™ virtual screening, pharmacophore modeling, lead optimization and the absorption, distribution, metabolism, excretion and toxicity (ADMET) analysis using our unparalleled hard and soft skills and technologies. Nowadays, with powerful High-Performance Computing (HPC) clusters, massive virtual screening has become ever more feasible and affordable. Therefore, we are confident to accelerate your drug discovery process and computational chemistry projects.

Figure 1. The process of structure-based drug design.

The process of structure-based drug design is an iterative mechanism and often proceeds through multiple cycles before an optimized lead goes into phase I clinical trials. The first cycle includes the cloning, purification and structure determination of the target protein or nucleic acid by one of three principal methods: X-ray crystallography, NMR, or homology modeling. After several cycles of the drug design process, the optimized compounds usually show marked improvement in binding and, often, specificity for the target. The following steps is the general process of structure-based drug design:

  • Choice of a drug target;
  • Evaluation of a structure for structure-based drug design;
  • Identification of the target site;
  • Development of drug design methods;
    1) Modifying an Initial Compound;
    2) Docking available small molecules and De novo generation;
    3) Time of calculation and predictive value.
  • Drug lead evaluation.

Some of our in silicoresources are described as below:
Hardware: Super high-performance computer clusters with total 58 blades and 716 cores capable of screening more than 1 million compounds in 10 days;
Databases: Virtual compound database with more than 2 million unique compounds, including ZINC, MDDR, ACD, NCI, etc.;
In-House Databases: Drug Information system.

Creative Biostructure can offer the following MagHelix™ drug design services to meet your requirements:
Virtual Screening

  • Molecular docking
  • Molecular dynamics simulations
  • Free energy calculations
  • Pharmacophore modeling

Structure Optimization

  • QSAR (Quantitative Structure–Activity Relationship) analysis
  • Similarity searching
  • Scaffold hopping

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

A. C. Anderson (2003). The process of structure-based drug design. Chem. Biol., 10(9): 787-797.
F. S. Di Leva, et al. (2015). Structure-based drug design targeting the cell membrane receptor GPBAR1: exploiting the bile acid sca old towards selective agonism. Sci. Rep., 5: 16605.

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