In Silico Drug and Supplement Development
-
1. Target Identification and Validation
- Genomic and proteomic data analysis
- Network pharmacology analysis
- Disease pathway modeling
- Protein structure prediction and analysis
-
2. Molecular Docking Services
-
2.1 Protein-Ligand Docking
- Virtual screening of large compound libraries against target proteins
- Prediction of binding poses and affinities
- Identification of potential off-target interactions
-
2.2 Protein-Protein Docking
- Prediction of protein-protein interactions
- Analysis of complex formation between drugs/supplements and target proteins
-
2.3 Flexible Docking
- Accounting for protein flexibility in docking simulations
- Induced-fit docking for more accurate predictions
-
2.4 Ensemble Docking
- Docking against multiple conformations of a target protein
- Improved prediction for proteins with high flexibility
-
2.5 Covalent Docking
- Simulation of covalent bond formation in ligand binding
- Design of covalent inhibitors or supplements
-
2.6 Fragment-Based Docking
- Support for fragment-based drug design approaches
- Identification of fragment binding sites and orientations
-
-
4. ADMET Prediction
- Absorption, Distribution, Metabolism, Excretion, and Toxicity predictions
- Drug-drug interaction analysis
- Cytochrome P450 interaction prediction
- Blood-brain barrier permeability prediction
-
5. Pharmacokinetic/Pharmacodynamic (PK/PD) Modeling
- Physiologically-based pharmacokinetic (PBPK) modeling
- Population PK/PD modeling
- Dose-response prediction
-
6. Natural Product Analysis (for Supplements)
- Natural product database mining
- Chemoinformatics analysis of plant extracts
- Prediction of bioactivity from chemical structures
- Nutrient-nutrient interaction prediction
- Supplement-drug interaction analysis
-
7. Safety and Efficacy Assessment
- Toxicity prediction
- Allergenicity prediction
- Maximum safe dosage estimation
- Prediction of potential side effects
- Efficacy modeling based on mechanism of action
