In computational compound design workflows, the analysis of the available chemical space is an essential step to fine-tune the biological and chemical properties of compounds. The analysis and modification of identified compounds can involve a plethora of methods depending on factors such as the targeted properties, chemical space, and available computational tools. In this presentation, ChemAxon’s Instant JChem and Plexus Connect applications are showcased in a hypothetical compound design workflow. Using an artificially generated chemical space as a starting point, new compounds with potentially higher permeability are generated, analyzed and tested in silico.

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