Computer representation of chemical compounds

Abstract

Molecular descriptors and properties are two basic forms of chemical information representing compounds in the computer. Chemical space is a structure for the mapping of these information types. It is not always easy to distinguish between descriptors and properties which are the rare annotations of chemical compounds and often need to be predicted. However, this distinction helps in understanding structure-property approaches and the possible origins for their failures. A variety of molecular descriptors is available both for storing molecules and for their processing in computers and we do not have here a sharp differentiation. The trend in property prediction goes away from pure modeling and prediction endeavors to the development of models that can also be interpreted and thus help us in increasing chemical insight and knowledge.