METHOD AND APPARATUS FOR THE DESIGN OF CHEMICAL COMPOUNDS WITH PREDETERMINED PROPERTIES

摘要

A method and apparatus for the generation of chemical compounds or complex molecular structures having the target numerical values of a physical property, chemical reactivity or biological activity, or their combination. The procedure is based on the separation of compounds and/or structures into distinct chemical entities (fragments). The compounds are generated through mapping the property/reactivity/activity of the whole compound and/or molecular structure to the molecular descriptors of its individual fragments.