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

presentation · 7 months ago
by Máté Erdős
Instant JChem Plexus Connect

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.