Cheminfo Stories 2021 Virtual UGM Asia Pacific Edition: Design of new compounds from the available chemical space

Posted by
Máté Erdős
on 13 12 2021

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.