Overview

CD ComputaBio is a leading provider of advanced computational solutions for drug discovery and development. Our expert team utilizes cutting-edge algorithms and technologies in computer-aided drug design (CADD) to assist pharmaceutical companies in predicting drug clearance and excretion. Understanding the clearance and excretion properties of a drug candidate is crucial for both safety and efficacy assessments during drug development.

Figure 1. Overview of drug metabolism and excretion. (Tran T T V, et al. 2023)

Our Services

• Predictive Modeling

Our team employs various computational modeling techniques to predict the clearance and excretion properties of drug candidates. By leveraging our vast knowledge and experience in CADD, we offer accurate predictions for multiple clearance pathways, including hepatic metabolism, renal excretion, and biliary excretion.

• Clearance Pathway Analysis

We provide comprehensive analyses of the major clearance pathways involved in the disposition of drug molecules. By elucidating the contribution of each pathway to overall clearance, our services help to optimize drug design, reduce toxicity risks, and ensure appropriate doses for clinical trials.

• Metabolism Prediction

CD ComputaBio utilizes state-of-the-art algorithms to predict the metabolic fate of drug compounds. We assess their propensity to undergo phase I and II reactions, including oxidation, reduction, hydrolysis, and conjugation. This information aids in understanding the metabolism-mediated clearance and potential drug-drug interactions.

• Renal Excretion Estimation

Our services also include the estimation of renal excretion rates for drug candidates. By employing quantitative structure-activity relationship (QSAR) models, we offer predictions on glomerular filtration, tubular secretion, and reabsorption rates. Accurate estimation of renal excretion is vital for determining appropriate dosing regimens and identifying potential renal impairment risks.

Sample Requirements

To perform accurate clearance/excretion predictions, we require the following sample information:

• Chemical structure or SMILES string of the drug candidate.
• Physicochemical properties such as molecular weight, log P, and pKa values.
• Experimental data (if available) on metabolic pathways, clearance rates, or excretion routes.

Deliverables

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