Drug Stability Modeling Service
Understanding the factors that affect drug stability and predicting potential degradation pathways are critical to optimizing formulation strategies and improving drug quality. At CD ComputaBio, our team of scientists employs advanced computational modeling technologies to comprehensively simulate and analyze drug stability under various conditions. We offer clients a one-stop drug stability modeling solution covering the entire drug development process, from drug discovery, molecular design, and structural optimization to formulation development.
Introduction to Drug Stability Modeling
Drug stability is a key part of drug development and quality control. It refers to the ability of a drug substance or drug product to maintain its physical, chemical, therapeutic and microbiological properties within specified limits during its shelf life and use. The stability of a drug directly affects its safety, efficacy and quality, and is a basic requirement to ensure the safety and efficacy of medication for patients. During drug development, understanding and predicting the stability of a drug is essential for formulation design and product safety.
Fig.1 Predicting long-term biopharmaceutical stability using advanced kinetic models. (Evers A, et al.; 2022)
Drug stability modeling involves the use of computational tools and algorithms to predict the physical, chemical and biological changes that may occur in drug products over time. By simulating the interaction between drug molecules and their environment, researchers can evaluate the effects of factors such as temperature, humidity, light and pH on drug stability. This predictive modeling approach can optimize formulation parameters, identify potential degradation products, predict the shelf life and optimal storage conditions of drugs, and thus ensure the long-term stability and efficacy of drugs.
Our Services
CD ComputaBio uses advanced computational chemistry, molecular simulation (MD), and machine learning technologies to deeply analyze the stability problems that drugs may encounter at various stages and provide customers with comprehensive solutions.
We not only predict the stability of active compounds (drug molecules themselves, including small molecules, nucleic acids, proteins, antibodies, etc.), but also predict the stability of drug formulations (complete drug forms containing active ingredients and excipients). Through comprehensive analysis of drug molecules and formulation forms, our team of experts helps customers identify and solve potential stability problems at various stages of drug development. Our services include but are not limited to:
Chemical Degradation Pathway Prediction
- Utilizing quantum chemical calculations and MD simulations to predict the chemical degradation pathways of drugs under different pH, redox conditions, light, etc.
- Locating functional groups in molecules that are susceptible to environmental influences and identifying possible degradation products.
Physical Stability Prediction
- Utilizing computational crystallography methods to predict the multiple possible crystal forms of a drug and evaluate its thermodynamic and kinetic stability.
- Simulating the possible phase transitions of drugs under different temperature, humidity, and light conditions to predict possible aggregation or crystallization behavior.
Metabolic Stability Prediction
- Applying the quantitative structure-metabolism relationship (QSMR) model to simulate the metabolic process of drugs in the body and predict the metabolic rate and in vivo clearance rate of drugs.
- Using molecular docking and MD simulation to analyze the interaction between drugs and metabolic enzymes, such as cytochrome P450 enzyme system, predicting the metabolic stability of drugs.
Storage and Transportation Stability Prediction
- Predicting the stability of drugs during actual storage and transportation under the influence of factors such as temperature fluctuations, humidity changes, and mechanical vibrations.
- Calculating the crystallization energy, mixing energy, and interaction parameters between drugs and excipients to predict possible instability problems in preparations.
Degradation Mechanism and Kinetics Study
- Calculating the reaction activation energy and rate constant of the drug, and predict the rate and mechanism of the degradation reaction.
- Predicting the structure of the degradation product and evaluating its potential toxicity and side effects.
Stability Improvement Suggestions (Optional)
- Based on the degradation mechanism, propose a molecular structure modification scheme for improving the chemical stability of the drug.
- Predicting the effects of different excipients, additives, and process parameters on drug stability for optimizing the formulation.
Our Solutions
Our drug stability prediction solution covers the entire process of drug development, providing one-stop services from drug discovery, molecular design, structure optimization, formulation development to preclinical research.
Through stability prediction, candidate molecules with longer half-life and longer-lasting efficacy can be screened out from multiple compounds for subsequent optimization and development.
Predicting the stability changes of candidate molecules in the absorption, distribution, metabolism, and excretion (ADME) process in the human body and different species, and then predict bioavailability and efficacy.
Based on the stability prediction results, add different types of modifications to different positions of candidate compounds to screen out solutions that effectively improve the stability of candidate molecules.
Predicting the stability of candidate molecules in different solvents or under different storage conditions, screening suitable solvent types and storage solutions, and ensuring product safety.
Methods for Drug Stability Modeling
Advanced Kinetic Modeling (AKM)
Utilizing advanced kinetic simulation to simulate the movement and interaction of molecules under different conditions, and predict the stability and degradation pathways of compounds under various environmental factors, such as temperature, pressure, pH, light.
Quantitative Structure-Activity Relationship (QSAR) Modeling
Our scientists use statistical methods and machine learning algorithms to establish prediction models based on known molecular structures and stability data to predict the stability of new compounds.
Machine Learning and Deep Learning
CD ComputaBio applies algorithms such as support vector machines (SVM), random forests, and neural networks to process large amounts of compound data, predict drug stability, and improve prediction accuracy.
Thanks to our rich experience in modeling and high-performance computing resources, CD ComputaBio is committed to providing first-class drug stability modeling services to help customers gain an in-depth understanding of drug stability changes and potential degradation pathways under various conditions. Through precise simulation and analysis, we provide customers with scientific decision-making basis and help drug development. Please don't hesitate to contact us, if you are interested in our services.
References:
- Evers A, et al. Long-Term Stability Prediction for Developability Assessment of Biopharmaceutics Using Advanced Kinetic Modeling. Pharmaceutics. 2022; 14(2):375.
- Dai L, et al. Predicting Long-Term Stability of an Oral Delivered Antibody Drug Product with Accelerated Stability Assessment Program Modeling. Mol Pharm. 2024;21(1):325-332.
* For Research Use Only.
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