serviceCzeekD: De novo compound design system using optimization algorithm

De novo compound design system using optimization algorithm

As a tool to support medicinal chemists, it can be used to design new compounds and perform side chain conversion starting from an initial structure. This de novo design technology has been patented [Patent No. 5946045].

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Technical Features

Fragment-based compound design

Fragment libraries used for virtual compound synthesis are created by fragmentation of existing compounds. By using RECAP, a chemical reaction-based cleavage and binding rule, synthetically accessible compound structures can be designed.

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Fragmentation based on RECAP rules (La, Ce, Pr, etc. are used as markers)

Efficient search of compound space using optimization algorithms

It is said that the total number of theoretical combinations of compounds for drug discovery is more than 1060. PSO (Particle Swarm Optimization) and GA (Genetic Algorithm) optimization algorithms are used to efficiently search a vast compound space.

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Various library designs using CGBVS and other scoring functions

By using the CGBVS method, which enables multi-target screening, it is possible to design compounds with high selectivity, as well as, compounds that act on multiple target proteins. CzeekD can be configured to use scoring functions other than CGBVS (e.g. Docking score), but it can also be configured to work with CGBVS.