In recent years, there has been an explosive growth in the purchaseable compound library that can be used for virtual screening and analysis. The current screening library is larger and more diverse, which can be applied to identify more effective hit compounds and open up a new chemical space represented by a new core scaffold. Therefore, the cost of computer screening methods, in which every molecule in the library must be enumerated and evaluated independently, is getting higher and higher. Scientists adopt docking technology developed based on compound space has significantly improved the throughput of traditional docking methods. Chemical space docking is a novel approach for virtual screening which allows for handling multiple molecules occurring in combinatorial chemical spaces. Chemical space docking aims to predict actives based on their binding mode after a docking procedure with subsequent scoring of the complexes. Yet the source of the docked molecules is no longer an enumerated library but a combinatorial built-up 'space' of zillions of molecules.
Figure 1. Docking studies of pteroyl-tyrosinate. Chemical structures of (a) folic acid (FA) and (b) pteroyl-tyrosinate. (c) Molecular dynamics prediction of the superimposition of folic acid (orange) with pteroyl-tyrosinate (gray) and (d) binding interaction of pteroyl-tyrosinate in the activesite of the FRα (PDB code: 4LRH). The binding pocket of FRα in space-filling mode (e) side and (f) top view with pteroyl-tyrosinate in stick mode. (Mahalingam, S. M.; et al. 2018)
1. Building block docking
2. Combinatorial compound generation
Our experts have professional knowledge on what functional groups of a molecule are able to combine with those of other building blocks, and we create and dock them again into the target.
3. Results delivery
We provide a set of molecules that are likely to bind to the target of interest after the redocking of generated compounds using our binding mode assessment & filtering.
Our chemical space docking services remarkably reduce the cost, promote further experiments, and accelerate the process of drug design for customers worldwide. Our personalized and all-around services will satisfy your innovative study demands. If you are interested in our services, please don't hesitate to contact us. We are glad to cooperate with you and witness your success!