Generally, pharmacophore models represent key features of small molecules that allow them to bind-some receptor molecules, but this idea can be reversed, and pharmacophore queries are constructed from the characteristics of protein active sites. These characteristics describe the interaction principle between the protein and its ligand, and can be mapped to the biologically active conformation of the ligand. Ideally, structural models are derived from crystallographic or nuclear magnetic resonance data, but homology models or other structural data can also be used. This structure-based pharmacophore query has multiple applications. They can be used for virtual screening, ligand binding posture prediction and comparison of binding sites.
|Project Name||Pharmacophore Model Service with Known Protein and Ligand Structure|
|Samples requirement||Our pharmacophore model construction service requires you to provide specific drug construction requirements.|
|Timeline||Decide according to your needs.|
|Deliverables||We provide you with raw data and calculation result analysis service.|
Step 1. Protein preparation
When the structure of the protein receptor and its inhibitor complex is known, we can obtain the groups and spatial distribution of the inhibitor that contributes much to the activity from its complex structure, so the construction is based on receptor-ligand. The pharmacophore model of the complex is very useful for finding potential inhibitors.
Step 2. Ligand structure preparation
In order to verify the ability of the constructed pharmacophore model to hit active molecules, we need to prepare test set molecules, including known active small molecules and inactive small molecules.
Step 3. Construction and verification of pharmacophore model
CD ComputaBio is a professional and efficient team. The team has more than 40% of employees with master degree, doctor degree and above. Treating customers' projects CD ComputaBio is racing against time, mission must be reached, efficient and timely delivery of tasks, customer satisfaction and trust. If you have drug design needs, please feel free to contact us.