Computational Pharmacology and Modeling Service
Computational pharmacology is the application of computer simulation technology to study the behavior and mechanism of action of drugs in biological systems. It helps researchers understand the complex interactions between drugs and biological targets and improves the efficiency and success rate of drug development. CD ComputaBio's team is composed of senior computational biologists, pharmacologists, and data scientists, focusing on using the latest mathematical models and computer simulation technologies to provide customers with high-quality computational pharmacology modeling services.
Introduction to Computational Pharmacology
Computational pharmacology combines knowledge from biology, chemistry, physics, pharmacology, and computer science to better understand the complex interactions of drugs with their receptors in the body. It has been used to identify new drug candidates, predict drug-drug interactions, and better understand the mechanisms of drug action. Computational pharmacology is a powerful tool based on mathematical and computer models to simulate the behavior of drugs and their interactions with other molecules. It can be used to predict and analyze the safety and efficacy of drugs before they undergo clinical trials, and can also be used to simulate drug-receptor interactions during the drug discovery phase and analyze the structure and function of biomolecules. This allows researchers to predict potential active sites and better understand the pharmacological effects of drugs. In addition to assisting drug discovery and development, computational pharmacology can also be used to analyze the potential toxicity of drugs. By simulating the behavior of drugs in the body and their interactions, researchers can identify potential side effects and safety risks by predicting drug off-target effects before drugs are tested in humans.
Fig.1 Flow chart of computer-based identification of potential drug targets. (Hou Y, et al.; 2022)
Our Services
As an expert in computational biology, CD ComputaBio proudly launches computational pharmacology and modeling services, integrating cutting-edge mathematical models, computer simulations, and data analysis methods to deeply study the behavior and mechanism of action of drugs in biological systems.
Our scientists can tailor exclusive modeling and analysis solutions based on the characteristics of your compounds and research needs. Whether it is a small molecule compound or a large molecule protein, we have rich experience and expertise to provide you with comprehensive and accurate modeling services.
Early Drug Discovery
Utilizing advanced computational methods and bioinformatics tools, we identify active sites in biomacromolecules such as proteins and enzymes, i.e., key regions that interact with ligands, substrates, or other molecules. Through in-depth analysis of sequences and three-dimensional structures, as well as techniques such as molecular docking simulation and energy calculation, our team of experts can assist clients in accurately predicting the location and characteristics of active sites, providing important support for clients' new drug target discovery and lead compound design.
The plan aims to use in silico simulation and bioinformatics methods to predict the possibility of drugs or candidate compounds interacting with other biomolecules (non-targets) outside of the intended target. Our scientists predict potential off-target effects and safety risks of drugs through target spectrum analysis, molecular docking and simulation, toxicity and side effect prediction, helping clients identify possible side effects. This key information can guide drug optimization and structural improvement, improve drug selectivity and safety, and reduce R&D risks.
Preclinical Drug Development
The drug toxicity prediction service is available as either a standalone service or as part of our integrated drug off-target effect prediction service. Our computational biology experts can not only predict the off-target effects of drugs and identify potential side effects in the early stages of drug development, but also provide comprehensive drug toxicity prediction services before the drug enters the clinical stage, helping you to comprehensively evaluate the safety and toxicity risks of candidate compounds and provide strong data support for new drug development.
- Pharmacodynamic (PD) Modeling and Prediction Service
As an important part of computational pharmacology, our PD modeling prediction service aims to describe the relationship between drug concentration and its biological effect through mathematical models and statistical methods, revealing the drug's mechanism of action and dose-response relationship. Our scientists can assist you in simulating and predicting how target compounds interact with drug targets and how these interactions are transformed into biological effects, thereby providing support for the selection of optimal doses and mechanism studies.
Methods for Computational Pharmacology and Modeling
Molecular Docking
Using computer simulation technology, docking analysis is performed on small molecule ligands and the three-dimensional structure of the target protein to predict the optimal binding position and conformation of the ligand on the protein surface. Possible active sites are identified by calculating the binding energy and scoring function.
Quantitative Structure-Activity Relationship (QSAR) Modeling
QSAR models are established based on the molecular structure physicochemical properties of compounds with statistical and machine learning methods. It can be used to predict their biological activity or possible target and off-target effects.
Machine Learning and AI Methods
Utilizing data on known protein structures and active sites, machine learning models such as support vector machines (SVM), random forests, and deep learning are trained to predict the active sites of unknown proteins.
Service Highlights
Expertise and Experience
Our team comprises seasoned scientists with extensive experience in computational pharmacology and drug design.
Advanced Computing Resources
We use state-of-the-art mathematical models and computational methods to accurately simulate and predict drug-target interactions.
Customized Solutions
We value the unique needs of each project and provide tailored modeling solutions and strategies.
CD ComputaBio is committed to driving innovation in drug discovery and development through our comprehensive computational pharmacology and modeling services. Whether you are in early-stage drug development or preclinical development, we can provide customized and accurate modeling solutions based on your specific compounds and research needs. Please contact us today to explore how CD ComputaBio can help you achieve breakthrough discoveries and innovations in the pharmaceutical field.
Reference:
- Liao J, et al. In Silico Methods for Identification of Potential Active Sites of Therapeutic Targets. Molecules. 2022;27(20):7103.
* For Research Use Only.
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