CZeekD

Kyoto-Constella recently released the CzeekD Open Site: users can use our de novo compound design system CzeekD with ChEMBL Models free of charge.
Please follow the link to CzeekD on K-C website to access the Open Site.

Some of its features:

• 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.