Chemoinformatics-based Design

Hit identification has been considered as the starting point and one of the most important stages in small-molecule drug discovery. Many researchers are developing novel chemical libraries and "made-on-demand" libraries via different in silico approaches, in which compounds are enumerated by performing a selected set of reactions that are widely used in traditional combinatorial chemistry. The size, structural complexity and diversity of libraries play a key role in increasing the chances of a successful drug discovery. Another key aspect of library’s generation is that the compounds obtained must have a certain degree of novelty. In addition, they must be synthetically feasible.

BOC Sciences has established a data-driven design strategy based on chemoinformatic to build libraries for difficult and emerging molecular targets.

Figure 1. SMILES, SMARTS, InChI and InChIKey concepts. (Saldivar-Gonzalez, F. I. et al. 2020)

Single chemical structure

• 2D graphical representation

Molecular representation is a key aspect to consider during the compound library design. Common compounds are described as two-dimensional graphics, our teams are able to draw chemical structures and facilitate the storage and interconversion between standard file formats

• 3D structures

In addition, we also have developed a number of computer programs to calculate and visualize the three-dimensional structure of compounds

Linear notation

At BOC Sciences, linear notation that are widely used to enumerate chemical structures are SMILES, SMARTS, InChi and InChikeys

• SMILES

We use the SMILES string to accurately describe chemical structures and find duplicate compounds

• SMARTS

SMARTS is created to specify the substructural patterns that are used to match molecules and reactions. In general, we use SMARTS to find molecules with specific substructures in our database that are particularly useful. In addition, SMARTS can be employed to filter molecules with substructures relevant to toxicological issues or molecules

• InChI and InChikeys

The goal of InChI is to create a unique label for each compound, and to allow an easier linking of different data compilations. We use InChI keys to complement the core data with additional structural features such as exact positions of mobile hydrogens, stereochemistry, isotopes, and metal ligands

Figure 2. InChI and InChIKey identifiers are displayed for caffeine and 1-[(E)-2-fluorovinyl]-3-nitrobenzene. (Saldivar-Gonzalez, F. I. et al. 2020)

BOC Sciences provides professional, rapid and high-quality services of Chemoinformatics-based Design design at competitive prices for global customers. Personalized and customized services of Chemoinformatics-based Design design can satisfy any innovative scientific study demands. Our clients have direct access to our staff and prompt feedback to their inquiries. If you are interested in our services, please contact usimmediately!