Fragment-based Drug Design (FBDD) Service
Fragment-based drug design (FBDD) is a powerful approach in modern drug discovery, enabling the identification and optimization of small molecular fragments to develop high-affinity drug candidates. CD ComputaBio's fragment-based drug design service leverages advanced computational tools and expertise to accelerate the discovery of novel therapeutics. By combining cutting-edge algorithms, this service provides a comprehensive solution for fragment screening, optimization, and lead generation.
Introduction to Fragment-based Drug Design
Fragment-based drug design (FBDD) is a strategy that starts with small, low-molecular-weight compounds (fragments) and gradually builds them into potent drug candidates. Unlike traditional drug discovery methods, FBDD focuses on identifying fragments that bind weakly but specifically to target proteins. These fragments are then optimized through computational and experimental methods to enhance their binding affinity and drug-like properties. Computational tools play a critical role in FBDD, enabling the virtual screening of fragment libraries, prediction of binding modes, and optimization of fragment hits.
Figure 1. Workflow of Fragment-based Drug Design. (Li Q, 2020)
Our Services
To address the diverse challenges of fragment-based drug design, a comprehensive suite of computational services is offered, covering fragment screening, optimization, and lead generation.
Fragment Library Design
Custom fragment libraries are designed using computational tools to ensure diversity, drug-likeness, and target relevance. Libraries are curated based on physicochemical properties, chemical diversity, and predicted binding affinity.
Fragment Binding Mode Prediction
Computational methods, such as molecular docking and molecular dynamics simulations, are used to predict the binding modes of fragments to target proteins. Free energy perturbation (FEP) and molecular mechanics/Poisson-Boltzmann surface area (MM/PBSA) calculations are performed to quantify the binding affinity of fragments.
Fragment Optimization and Lead Generation
Computational tools are used to grow or link fragments into larger molecules with enhanced binding affinity and drug-like properties. AI-driven algorithms are employed to design novel compounds based on fragment hits. This service generates chemically diverse and synthetically accessible lead compounds for further development.
Applications of Fragment-based Drug Design (FBDD)
The fragment-based drug designs offered by CD ComputaBio are applicable to a wide range of areas and drug development stages. Below are the key applications of these services:
Fragment-based drug design is a powerful and innovative approach in drug discovery, and our computational services are designed to support every aspect of this process. From generating optimized fragment libraries to identifying and optimizing lead compounds, CD ComputaBio offers a comprehensive suite of services that leverage the latest computational techniques. If you are interested in our services or have any questions, please feel free to contact us.
Reference:
- Li Q. Application of fragment-based drug discovery to versatile targets. Frontiers in molecular biosciences, 2020, 7: 180.
* For Research Use Only.
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