Drug Delivery System Design Service
With the increasing demand for novel therapies and personalized medicine, the importance of effective drug delivery systems (DDS) is self-evident. At CD ComputaBio, we are dedicated to providing professional solutions for the design of drug delivery systems through advanced computational methods and simulation technologies.
Introduction to Drug Delivery Systems
Drug Delivery Systems (DDS) are designed to modulate drug properties and improve their effectiveness in the body. Compared to conventional formulations, DDS offers advantages such as enhanced stability, optimized distribution, precise release, and reduced toxicity. It not only delivers drugs to the affected area but also possesses core functions like targeting and controlled release, aligning with critical clinical needs, and encompasses various innovative strategies such as oncolytic viruses (OVs), liposomes, antibody-drug conjugates, and extracellular vesicles.
Fig. 1 Main types of drug delivery systems. (Chen Q, et al., 2024)
Computational Design of Drug Delivery Systems
For a long time, drug delivery systems such as oncolytic viruses and liposomes have been difficult to study using molecular dynamics simulations due to their structural complexity and large number of atoms. Previous computational studies often relied on simplified systems, focusing on aspects like drug permeation across membranes. Nowadays, the application of graphics processing unit (GPU) computing and new force fields has made accurate simulation of these systems possible. The field of antibody-drug conjugates is the most mature in its application of computational methods, aiding in antibody design and the investigation of interactions between antibodies and carriers.
Fig. 2 Examples of computationally derived data that are directly related to the experimental procedures. (Paloncýová M, et al., 2025)
Our Services
CD ComputaBio offers computational-driven drug delivery system (DDS) design services, utilizing computer simulations to predict DDS performance within the body, including drug release kinetics, distribution, and toxicity. Our computational models aid in optimizing DDS formulations, reducing the number of experiments, and identifying potential safety issues before in vivo studies, thereby accelerating the drug development process.
The drug delivery systems we can design include, but are not limited to:
- Nano-based Drug Delivery Systems: Liposomes, Hydrogel, Polymer Micelles, Polymer Nanoparticles, etc.
- Coupling Targeted Drug Delivery Systems: Antibody-drug Conjugates (ADCs), Peptide-drug Conjugates (PDCs), etc.
Methods for Drug Delivery System Design
Molecular Dynamics (MD) Simulation
MD simulations can provide insights into the structure of drug molecules, carriers, etc., which helps optimize delivery strategies and predict drug solubility and the drug release mechanisms of carriers.
01
Monte Carlo (MC) Simulation
MC simulations, based on probability theory and statistical analysis, can be used to predict drug release rates, bioavailability, and the toxicity and safety of formulations in drug delivery systems.
02
Finite Element Analysis (FEA)
Finite element analysis is used to simulate drug transport through various materials in DDSs, including polymers and biological tissues, helping to create mathematical models that include the drug, carrier material, and target tissue or organ.
03
Computational Fluid Dynamics (CFD)
CFD employs numerical algorithms to simulate fluid dynamics, enhancing delivery efficiency and reducing side effects by optimizing drug transport within the body and simulating inhalation-based drug administration processes.
04
Density Functional Theory (DFT)
DFT, by studying molecular electronic structure, is applied in drug delivery systems, aiding drug-receptor interactions, structure optimization, adsorption/diffusion prediction, carrier design, and metabolism prediction.
05
Machine Learning (ML)
Machine Learning holds significant potential in drug delivery design, with applications in drug discovery, formulation optimization, targeted drug delivery, and the realization of personalized medicine.
06
At CD ComputaBio, we provide clients with cutting-edge drug delivery system design services, helping your drugs move from the lab to the clinic and towards the market. We look forward to collaborating with you to create the future together. If you have any questions or require further information, please feel free to contact us at any time.
References:
- Chen, Q.; et al. Novel Drug Delivery Systems: An Important Direction for Drug Innovation Research and Development[J]. Pharmaceutics. 2024, 16(5): 674.
- Paloncýová, M.; et al. Computational Methods for Modeling Lipid-Mediated Active Pharmaceutical Ingredient Delivery[J]. Molecular Pharmaceutics. 2025.
* For Research Use Only.
Related Services
