Virtual screening has played an important role in predicting the safety and efficacy of target candidates in drug discovery. As a service provider in novel drug discovery, Creative Biolabs is dedicated to offering a wide spectrum of 3D descriptors based screening services to predict the bioactivity and mechanism of action as well as the safety or efficacy profiling in test compounds. We have experienced experts and advanced platforms that are able to provide excellent services in this field.
The computer-aided drug discovery has aroused much attention due to its fast and accurate screening for candidate targets, such as compounds, proteins, as well as antibodies. In general, a number of ligands that can interact with targets will be analyzed based on their structures. Among them, 3D similarity search is the most common method for testing the structure properties important for the interactions in the process of drug design and discovery, which is based on the concept that molecule with similar conformational features shows similar biological activity. The estimation of similarity in descriptor based analysis is also based on different framework of descriptor (3D descriptors) and the different coefficients used in this search procedure. The 3D descriptors can be generated using different programs such as 3D-FEATURE based on different hydrophobic groups, hydrogen bond acceptor, and hydrogen bond donor. The ligands can also be transformed from 2D to 3D by means of programs like CORINA. Numerous descriptors can also be generated by taking into consideration the functional groups and primary shape properties.
Fig.1 3D Descriptors Based Screening.
The physicochemical properties of candidate targets play a significant role in determining the safety and efficacy of new drugs in disease therapy. In particular, virtual screening has been regarded as a powerful tool for discovering novel hits in large libraries of compounds and removing unnecessary molecules or toxic elements. Recent studies have shown that 3D descriptors can predict clinical results of drug candidates better than 2D descriptors. As a consequence, Creative Biolabs offers a wide variety of 3D descriptors based on screening services for drug discovery. Currently, we have successfully established a comprehensive 3D descriptors platform to provide atom triangles-based 3D descriptors, distance-based 3D descriptors, as well as angle-based 3D descriptors. In general, the biological activity of test compounds will be mapped by our labs and distances between key points will be further calculated. Then conformations of molecules, such as principal moments of inertia, will be finally evaluated in a series of analogs. Up to now, our platform has developed many 3D descriptors to optimizing the function and structure of drug candidates in various types of disease treatments.
As a leading global CRO company, Creative Biolabs aims to help our worldwide customers shorten the discovery and development time in novel drugs. Through our full spectrum of early discovery, nonclinical and commercialization services, we are committed to developing the most promising 3D descriptors product for our clients. For more detailed information, please feel free to contact us or directly sent us an inquiry.
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