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Performs many click-chemistry reactions in silico. AutoClickChem can be used to produce large combinatorial libraries of compound models for use in virtual screens. It can predict ligands that can be easily synthesized for subsequent testing in biochemical assays. The tool mimics the azide-alkyne Huisgen cycloaddition, a representative reaction that has been called the ‘‘cream of the crop’’ of click chemistry. It facilitates interactions between computational and synthetic chemists.
JEDA / Joint Entropy-bases Diversity Analysis
Chooses the minimal subsets from chemical libraries that avoids the necessity of parameterization to the largest extent possible. JEDA allows users to define the size of the library that they wish to create. It is based on a search algorithm and scoring function that take into account information regarding the concentrations of chemical space occupied by a library. This tool aims to minimize the negative effects of the parameterization required by partition-based diversity metrics.
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