Fragment-based De Novo Methods

Creative Biolabs provides virtual screening services for preclinical drug discovery research. Our professional scientists who have extensive experience in virtual screening are committed to offering structure-based screening services to promote the identification of structures that are most likely to bind to drug targets. Especially, we are capable of offering fragment-based de novo methods to help global customers identify potential drug candidates.

Introduction to Fragment-based De Novo Design

The identification of small molecules that selectively bind to a biological target is the key step in drug discovery. In recent years, the fragment-based discovery has gathered considerable momentum in the pharmaceutical and biotechnology arenas. Particularly, fragment-based de novo design (FBDND) has been validated as a good approach for the identification of additional chemical matter based on the structural details of the target protein as well as scoring the existing molecules. Typically, components of the computational de novo design process are a set of building blocks, a process for compound construction, an optimization procedure, and a scoring function. Finally, novel molecules out of building blocks consisting of single atoms or fragments can then be parsed, filtered, and viewed by a medicinal chemist for optimization or combinatorial library design.

Fig.1 Workflow of the fragment-based de novo design process. (Loving, 2010)

Fragment-based De Novo Design Provided by Creative Biolabs

To date, the credible success of FBDND has been achieved in many drug discovery projects with one approved drug and many more compounds in clinical trials. As a pioneer company in this area, Creative Biolabs has developed a top FBDND platform for drug discovery. Based on our professional scientists and advanced technology, the possibility of interaction between a compound and a target protein could be scored without the protein 3-dimensional structure. In addition, the fragment libraries and the virtual compounds are strictly synthesized according to the RECAP rules, which means only chemical structures with high chemical synthesis probability could be created. Most importantly, we have established numerous models for preclinical drug discovery, including but not limited to GPCRs, kinases, ion channels, transporters, nuclear receptors, and proteases.

Features of Our Services

• Efficient search of chemical space
• Unique and rapid scoring function
• Screening against multiple target proteins
• Capable of scaffold hopping

Computational fragment-based de novo design can efficiently generate huge numbers of new virtual compounds, but the process of turning fragment hits into drug-like compounds is not straightforward. Working in the field of preclinical drug discovery for years, Creative Biolabs is committed to promoting global customers’ fragment-based discovery projects. Our team of skilled scientists will work closely with the clients to meet their project objectives and requirements. For more information, please contact us directly.

Reference

1. Loving, K., et al. Computational approaches for fragment-based and de novo design. Current topics in medicinal chemistry. 2010, 10(1): 14-32.

For Research Use Only.