In Silico Modeling

High costs, including those associated with high-throughput screening and chemical synthesis, have led many researchers to turn to alternative approaches such as virtual screening. In silico modeling ensures that chemical synthesis is fast, inexpensive, and relatively easy. Computer docking programs attempt to position candidate ligands in the binding pocket of crystallographic, NMR or theoretical protein structures to predict binding affinity. These programs rely heavily on accurate, atomic models of small molecule and receptors.

BOC Sciences has developed validated in silico modeling technique to generate large libraries of composite model assemblies for performing virtual screening. Since the compounds are constructed based on the in silico reactions, they can be easily synthesized for subsequent testing in biochemical assays. Moreover, our in silico modeling methods have proved to be useful in rational drug design and drug optimization.

Figure 1. In Silico Molecular Modeling Studies. (Homa, A.; et al. 2020)

Features of In Silico Modeling

We have developed advanced programs to create molecular models of compounds, and our in silico modeling method possesses the following merits:

• Enable to create and manipulate objects with three coordinates x, y and z, either points or vectors in 3D space
• Store and manipulate atomic information
• Modeling the entire molecular structure

In Silico Modeling Process

Step1. Our program can automatically identify the functional groups that are known to be involved in any of predefined chemical reactions, such as alkynes, azides and epoxides

Step2. Then, once the relevant functional groups are identified, the program determines which reactions are possible

Step3. A model of the appropriate product is assembled accurately

Our Services

Our in silico modeling group provides cheminformatics, molecular modeling, and computational biology services designed to accelerate the hit identification, lead generation and lead optimization phases of the drug discovery process.

• ADME/Tox drug-likeness profiling
• Ligand based virtual screening
• Target structure based virtual screening
• 3D Pharmacophore and shape based search

BOC Sciences provides professional, rapid and high-quality services of In Silico Modeling at competitive prices for global customers. Personalized and customized services of In Silico Modeling 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 us immediately!