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At CD ComputaBio, we specialize in providing cutting-edge computational services in drug metabolism calculation. Our team of expert scientists and software engineers utilize advanced algorithms and state-of-the-art technology to accurately predict the physicochemical properties of molecules, model ligand or structure-based hERG properties, and simulate P450 enzyme activity. This enables our customers to optimize their drug discovery and development processes, saving time and resources while increasing success rates.
Our computational platform utilizes powerful algorithms to quickly and accurately predict a variety of physicochemical properties of drug molecules. These include, but are not limited to, lipophilicity, solubility, permeability, stability, pKa and molecular weight. These predictions enable our customers to make informed decisions in the early stages of drug discovery, provide important insights into drug-like properties, and determine drug suitability.
hERG is a crucial target for assessing potential cardio-toxicity during drug development. Our service uses both ligand- and structure-based approaches to construct predictive models for the hERG binding affinity of compounds. By integrating molecular docking, machine learning, and statistical analysis, we can identify potential hERG liabilities of drug candidates, allowing for informed decisions during lead optimization.
Cytochrome P450 (CYP) enzymes play a pivotal role in drug metabolism, affecting the pharmacokinetics and toxicity of compounds. Using advanced simulation techniques, we can predict the interaction of compounds with specific CYP isoforms, providing insights into their enzymatic degradation and identifying potential drug-drug interactions or metabolic liabilities. Our simulations offer valuable information for predicting drug clearance rates, optimizing dosage recommendations, and minimizing the risk of adverse reactions.
| Sample Requirements | Descriptions |
| Chemical structure information: | Accepted file formats include SMILES, SDF, MOL, or PDB. |
| Additional information | Additional information on compound activity or specific target proteins/enzymes can enhance the quality and specificity of our predictions. |
Calculation results, including predicted physicochemical properties, hERG binding affinity predictions, and P450 metabolism simulation data. These reports are presented in a clear and concise manner for easy interpretation and integration into the drug discovery and development process.
At CD ComputaBio, our expertise in the calculation of drug metabolism empowers clients to make informed decisions throughout the drug development process. Our services find wide-ranging applications in lead optimization, toxicity assessment, and pharmacokinetics optimization. Partner with CD ComputaBio for reliable, efficient, and cutting-edge computational drug metabolism services to expedite your drug discovery success.