Target Positioning Functional Analysis Services
Target positioning of drug targets is to use certain calculation methods to locate and predict the potential targets or pharmacological effects of compounds.
Target positioning methods:
- Traditional method:
- New method:
Method based on reverse docking: Reverse docking technology generally needs to rely on the crystal structure of the protein to locate the target;
Method for calculating similarity based on molecular fingerprints: The similarity method of molecular fingerprints is widely used due to its fast calculation speed.
Drug-based Similarity Inference (DBSI)
Target-based Similarity Inference (TBSI)
Network-based Similarity Inference (NBI)
Target location map
Creative Biolabs is a professional bio-technology services platform providing outsourced drug target screening, identification and validation functional analysis services. With professional researchers and strict quality control, we can provide target positioning of drug targets functional analysis services.
Application ranges of target positioning:
- Predict compound targets
- Study the use and structure of old and new drugs
- Identify molecular mechanisms of drugs
- Research on network pharmacology of Chinese medicine ingredients
Specific steps of target positioning:
- Predict compound targets
- Establish a database, and store the data of the drug target and its corresponding ligand in the database
- Generate a three-dimensional conformation of the molecular structure of the ligand in step S1 according to the molecular force field
- Edit the chemical structure of the molecule to be predicted
- Generate a three-dimensional conformation of the molecule to be predicted in step S3 according to the molecular force field corresponding to step S2
- Analyze the three-dimensional conformation of the molecule to be predicted and the three-dimensional conformation of the molecular structure of the ligand in the database
- Calculate the matching degree according to the analysis result, and output the data of the drug target corresponding to the ligand whose matching degree exceeds the preset threshold in the database
- Get a list of drug targets for the molecule to be predicted
Target positioning verification technology:
- Genetic technology
- Protein level technology
High-throughput gene expression technology
cDNA overexpression technology
Konck-out technology
Yeast two-hybrid system
Advantages of target positioning:
- Can predict the new indications of old drugs and new drugs
- Only use known drug-target network topology information to locate drug targets
- No need for any structural information of small drug molecules or target proteins
- Discover new therapeutic indications from target diseases and disease genes
- Old medicines with adverse effects may provide useful information
References
- Omer A , Suryanarayanan V , et al. Explicit drug re-positioning: Predicting novel drug-target interactions of the shelved molecules with QM/MM based approaches. Advances in Protn Chemistry & Structural Biology, 2015, 100:89-112.
- Luka de Vos, Maria Jung, et al. DNA-Edited Ligand Positioning on Red Blood Cells to Enable Optimized T Cell Activation for Adoptive Immunotherapy. Biotech Week. 2020.
- Mahya Sheikhzadeh, Shengzhen Tao, et al. Erratum to "Impact of Effective Detector Pixel and CT Voxel Size on Accurate Estimation of Blood Volume in Opacified Microvasculature". Academic Radiology, 2020, 27(4).
*For Research Use Only. Not for use in diagnostic procedures.