CzeekD (for de novo design)De novo compound design system utilizing optimization algorithms
Designed as a tool to support medicinal chemists, it enables design of new compounds, as well as, side chain modifications in initial structures. The technology behind our de novo design system has been granted a Japanese patent (Patent No. 5946045)
- ● Fragment-based Compound Design
- Generates virtual compounds by connecting fragments based on a synthesis frame. The use of RECAP (Retrosynthetic Combinatorial Analysis Procedure) results in the creation of virtual compound libraries containing compounds that are synthetically accessible. CzeekD also allows the use of commercially available building block databases (combichem building blocks, intermediates, etc.) as fragment libraries.
- ● Efficiently searches chemical space through the use of optimization algorithms
- It has been said that, theoretically, the total number of compounds that can compose a chemical space is over 1060. Particle Swarm Optimization (PSO), which is the optimization tool employed in CzeekD, enables the efficient search of such large chemical space.
- ● Creation of various libraries using CGBVS as fitness function
- The use of CGBVS method makes it possible to design compounds with high specificity, as well as, compounds with multiple protein targets.
- ● Ease of use geared towards medicinal chemists
- Allows easy monitoring of processes (from de novo design to calculation results) through a graphical user interface (GUI). The use of originally conceived structures is also allowed through a feature that enables the user to draw chemical structures via simple mouse operations.
- ● Cloud-based computational service
- Readily available through the use of a web browser in a networked environment
- CzeekD settings window -
- CzeekD results display window -
CzeekD Open Site
We have recently released our CzeekD Open Site. Users can use our de novo compound design system CzeekD with ChEMBL Models free of charge by simply registering with us. Please follow this link to know more about our ChEMBL Models. To apply for free use, please use the application form. Below is the link to the CzeekD Open Site login page.