Driven by computer technology, the study of computer-aided drug design is an essential task in every novel drug research effort of some scale. De Novo drug design is a computational technique in which novel molecular structures with desired pharmacological properties are generated from scratch or ab initio.
Our company provides customers with professional De Novo drug design services that can be customized for their innovative scientific work, helping to identify new leads or produce new molecular scaffolds and bioelectronic isobaric equivalents for identified or unwanted fragments. Each project requires an individual assessment before analytical advice and fees can be provided.
Service Overview
Our company provides high-quality services to customers using leading international drug design software and excellent new drug design software. De Novo drug design is a method for creating novel chemical entities based solely on information about biological targets or their known active conjugates.
The main elements of the service include the description of the active site of the receptor or the pharmacological model of the ligand, the construction of the molecule (sampling), and the evaluation of the resulting molecule. We have two main approaches to new drug design, including structure-based and ligand-based design.
We can obtain the 3D structure of the receptor by X-ray crystallography, nuclear magnetic resonance or electron microscopy. When the structure of the receptor is unknown, a homology model can be used to obtain a suitable structure for new drug design. Ligand-based approaches are generally used when structural data for a biological target are not available and one or more active binders are known.
Service Process
- Step 1: Analyze the active site of the target to determine the distribution of active sites, potential fields and key functional residues.
- Step 2: Employ various strategies to insert fundamental building blocks into the active areas and generate complete novel compounds.
- Step 3: Predict biological activity by calculating the new chemical's binding energy to the receptor molecule.
Research Capabilities
New drug design using De Novo
Our company's use of the powerful design tool De Novo to discover new potentially active compounds can save researchers a great deal of time. De Novo allows customers to simulate screens prior to experimental analysis and allows modifications to be made to existing compounds. It contains a library of drug-like fragments and also allows users to add their own molecular fragments to the fragment library.
(1) De Novo can help find new templates or modify existing molecular frameworks to improve the activity of small molecules.
(2) De Novo can help further develop commercial molecular framework databases and modify known molecular ligands by scoring molecular derivatives of drug candidates.
(3) De Novo can link the found active fragments or add new fragment molecules to the existing backbone.
(4) De Novo can be used not only to search for active fragment molecules, but also to automatically link fragments and backbones to generate new molecules directly.
Fig.1 Schematic representation of the De Novo drug-design methodology. (Mouchlis V. D, et al. 2021)
New drug design using Skeleton Hopping (Core Hopping)
Our company is able to use Core Hopping to locate and remove the core of a molecule and find a suitable replacement core in a 3D-fragment library to form a new backbone. In this process, the surrounding components remain unchanged, producing a chemically distinct query compound based on a framework of conformational migration of the small molecule crystal structure.
The computational tools used in this strategy target binding-related properties rather than chemical structure-related properties. Fragment-based design strategies can be used to support backbone migration.
If you are looking for smarter, higher quality solutions that incorporate best practices, please feel free to contact us.
Reference
- Serrano M, et al. (2015). "Considerations for Designing Chemical Screening Strategies in Plant Biology." Frontiers in Plant Science. 6(131).
Related Services
It should be noted that our service is only used for research, not for clinical use.
