At CD ComputaBio, we specialize in template-based drug design, leveraging advanced computational simulations and cutting-edge technologies to expedite the process of drug discovery. Our comprehensive services include template selection, molecular docking, virtual screening, and detailed reporting, tailored to meet the specific needs of our clients.
Template-based drug design is a strategic approach that utilizes existing biological templates, such as known active compounds or protein structures, to identify new lead candidates. This method capitalizes on the knowledge of existing molecules, facilitating the prediction of their pharmacological properties and enhancing the efficiency of the drug discovery process. By employing structural biology and computational modeling, researchers can create novel drug candidates that are both effective and economical.
At CD ComputaBio, we excel in template-based drug design, using advanced simulations and state-of-the-art technologies to speed up drug discovery. Our services include template selection, molecular docking, virtual screening, and customized reporting.
Template Selection and Analysis
Virtual Screening
Lead Compound Design
Local Docking
This technology is widely used in drug design and molecular biology research. The main purpose is to simulate how small molecules (such as drug molecules) interact with biological macromolecules (such as proteins, DNA), so as to predict their binding mode, binding energy and other information.
Global Docking
Global Docking is a method that performs a comprehensive search over the entire protein surface. This method does not assume that the binding site is known in advance, but rather uses an algorithm to find potential binding sites over the entire protein surface.
Template-Based Docking
When researchers have a series of known active compounds and their protein binding structures, they can use these known structures as templates to predict new compounds and thus screen out potential drug candidate molecules.
| Sample Data | Descriptions |
|---|---|
| For Ligand-Based Virtual Screening | List of known active ligands with their structural information (SMILES, SDF, or 3D conformations). Specifications of the active site or binding pockets when known. |
| For SAR Analysis | Compounds to be analyzed along with their biological activity data (e.g., IC50 values, potency). |
| For Molecular Docking | Target protein structure in PDB or other formats. Ligand structures in SDF or SMILES format. |
| Anti-fibrosis compound library 1180 potential anti-fibrotic molecules |
Hematonosis compound library Diverse structures |
Pain-related compound library 2739 pain-related compounds |
| Anti-cancer drug library 3,080 small molecules with anticancer activity |
Anti-aging compound library 4880 anti-aging compounds |
Anti-viral compound library 1040 compounds with antiviral activity |
At CD ComputaBio, we provide comprehensive template-based drug design services that cater to pharmaceutical and biotechnology companies aiming to enhance their drug discovery processes. Our rigorous methodologies, advanced software tools, and experienced team help bring your vision to reality. If you are interested in our services or have any questions, please feel free to contact us.
Services