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CD ComputaBio is a well-established computational biology company, renowned for its in-depth prowess in bioinformatics and chemoinformatics, including in silico fragment-based drug design (FBDD). FBDD is an innovative technological method that uses computational models and resources to generate drugs that bind specifically to target proteins. In silico FBDD is a highly efficient, cost-effective, and time-saving alternative to traditional in vitro or in vivo drug discovery methods. By using this technology, CD ComputaBio can significantly accelerate the drug discovery process, improve the hit-to-lead conversion rate, and enhance the drug's effectiveness.
CD ComputaBio creates an extensive digital library of diverse fragments. This database comprises potential drug fragments that have a high affinity for the target protein. This library is generated using multiple computational methodologies to ensure it encompasses various fragment types.
We deploy high-performance computing resources to perform virtual screening of the fragment library. Our experts use docking algorithms and physicochemical filtering to identify fragments with a potential high affinity and specificity for the target protein.
After the potential fragments are identified, CD ComputaBio deploys various computational methodologies to optimize the identified fragments systematically. The optimization process includes examining the possibilities for merging, growing, or linking the fragments to enhance their binding affinity and pharmacokinetic properties.
CD ComputaBio's in silico FBDD service boasts several features
In silico FBDD can be used in a wide range of applications, including but not limited to - identifying novel bioactive small molecules, accelerating the drug discovery process, improving pharmacokinetic properties, optimizing lead compounds, identifying drug resistance mechanisms, and determining the off-target effects of drugs. Our in silico fragment-based drug design services can be applied across a wide range of drug discovery projects, including but not limited to:
Our services are underpinned by a combination of cutting-edge algorithms and software tools, including but not limited to:
| Sample Requirements | Descriptions |
| Target proteins information | Clients can submit data about target proteins in formats such as PDB, SMILES, or MOL2. The target protein must be well-characterized, with a known structure and active site. |
| Additional information | We work with our clients to determine the specific sample requirements for their project, including the chemical characterization of the fragment library, and any other specific experimental data that may be available. |
Our clients will receive a comprehensive report detailing:
With rapid technological advancements and increasing computational capacities, In Silico Fragment-Based Drug Design has become an essential tool in modern drug discovery. CD ComputaBio's state-of-the-art services are specifically designed to make this complex process more straightforward, faster, and more efficient. Together, we can accelerate biomedical progress and contribute to a healthier future.