CD ComputaBio is a leading bioinformatics company at the forefront of computational drug discovery and development. Our P450 Simulation services provide state-of-the-art solutions for the accurate prediction and analysis of cytochrome P450 ((CYP)) enzyme-mediated drug metabolism. By leveraging advanced computational algorithms and expertise in the field of molecular modeling, we empower pharmaceutical companies and research institutions to make informed decisions at critical stages of drug design and development.
Our Services
Our P450 Simulation services encompass a comprehensive range of capabilities, delivering precise and reliable predictions of drug metabolism and aiding in the optimization of drug candidates. Key features of our services include:
P450 Substrate Prediction: Accurate prediction of potential P450 substrates through computational screening and analysis.
Metabolite Prediction: Identification and characterization of metabolites resulting from P450-mediated drug metabolism, essential for understanding drug clearance and potential toxicities.
Inhibition and Induction Studies: Prediction of P450 inhibition and induction effects, aiding in the assessment of drug-drug interactions and potential adverse effects.
Structure-Activity Relationship (SAR) Analysis: In-depth analysis of the structure-activity relationship of drug candidates about P450 metabolism, providing insights into the optimization of lead compounds.
Virtual Screening for Promiscuous Binding: Analysis of potential promiscuous binding of drug candidates to multiple P450s, reducing the risk of unexpected metabolic liabilities.
Algorithms
Our team employs state-of-the-art algorithms and software tools to conduct P450 simulations. These include:
Molecular dynamics simulations using force field-based algorithms (e.g., AMBER, CHARMM)
Homology modeling and model refinement algorithms (e.g., Modeller, SWISS-MODEL)
Pharmacokinetic modeling and prediction algorithms
Applications
Our P450 simulation services find applications in various fields, including:
Drug discovery and development
Predictive toxicology studies
Pharmacokinetics and drug metabolism studies
Structure-activity relationship (SAR) analysis
Lead optimization and compound selection
Computational enzyme engineering
Sample Requirements
To ensure accurate and reliable simulations, we require the following samples:
Primary sequence or structure of the target P450 enzyme
Chemical structures of ligands or compounds of interest
Relevant experimental data (if available) for validation and benchmarking purposes
Deliverables
Upon completion of our P450 simulation studies, we provide our clients with comprehensive reports that include:
Detailed methodologies and algorithms employed
3D models and visualizations of P450 enzymes
Binding affinities and interaction analysis of ligand-enzyme complexes
Prediction of ADME/T properties and potential toxic effects
Recommendations for further experimental validation or optimization
Why Choose Us?
At CD ComputaBio, we aim to revolutionize P450 research using the power of computational simulation. Our P450 simulation services provide invaluable insights into the interactions of compounds with these enzymes, aiding in drug discovery, toxicology studies, and pharmacokinetic investigations. Contact us today to learn more about our service information.
For research use only. Not intended for any clinical use.
