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toolkit for chemical space exploration

chemical space

Synthetic access is the key to success in practically all pharmaceutical research projects. What can be made – easily enough – decides in the end what is actually made. The collective know how of chemical reactions in a company is therefor the most valuable IP-pool to draw from. Why not capture this know-how and make it accessible throughout the organization? CoLibri can do exactly that.
Starting from what is known in the literature, it lets you transform your collective know how into a chemical space, constituting huge numbers of virtual but synthetically accessible compounds.

reaction protocols

de novo design &
synthetic access

De novo design was first invented to think outside the box, to generate new ideas, and to come up with entirely novel solutions. However, it's major drawback so far was the lack of synthetic access, hence medicinal chemists often objected to these designs. CoLibri overcomes this issue.
On the one hand side FTrees-FS provides an extremely fast method to generate new chemical entities (NCEs) based on one or many query compounds. On the other hand side synthetic access of the virtual hits is "built-in" since the search space is based on real chemical reactions.

synthesizable compounds

who uses it
and how?

Many pharmaceutical companies already employ CoLibri and propelled projects to save time and money. Here are a few examples of use cases:

read on...


Searching a space is almost trivial, but then usually you will process the virtual hits to further validate them and take a look at the best there is within billions... The natural solution to this is setting up a standard workflow. Which you can do either in KNIME® or in Pipeline Pilot®.

Generating your own space, also involves multiple tasks: filtering, reaction-encoding, and building the space based on many reactions. To make this as simple as possible we prepared an amazing KNIME® workflow that you may use as a blueprint for space generation.


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