Creative Biostructure

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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 (SBDD) has rapidly grown up and developed. The explosion of genomic, proteomic, and structural information provides 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.

Creative Biostructure provides MagHelix™ virtual screening, pharmacophore modeling, lead optimization and the absorption, distribution, metabolism, excretion and toxicity (ADMET) analysis using our unparalleled acknowledgement, equipment and technology. 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.

The process of  structure-based drug design 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 trial. The first cycle includes cloning, expression, purification and structure determination of the target protein or nucleic acid by either of the following principal methods: X-ray crystallography, NMR, EM 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.

General processes 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 silico resources 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 offers the following MagHelix™ drug design services to meet your requirements:

Fragment-Based Drug Discovery (FBDD)

  • Protein structure determination and prediction
  • High-throughput screening

Lead Discovery and Optimization

  • Novel lead compounds from scratch
  • Libraries made up of diverse analogs
  • Quantitative Structure Activity Relationship (QSAR) model
  • Scaffold hopping, pharmacophore modeling and similarity search
  • Pharmacokinetics (PK) profile and in vivo efficacy
  • Identification of potential safety issues by screening assays

Virtual Screening

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

Structure Optimization

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

Zebrafish Screening

  • Angiogenesis assays
  • mRNA expression marker
  • Toxicity tests
  • Human Endothelial Cell (HUVEC) model
  • Tg and Tg transgenic zebrafish model
  • Neurological disorder model
  • Cardiovascular disease model
  • Skeletal disease model
  • Immunological model

Please feel free to contact us to discuss your project!

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