Quantitative Descriptions

A Survey of Quantitative Descriptions

of Molecular Structure

by: Rajarshi Guha, Egon Willighagen


Numerical characterization of molecular structure is a first step in many computational analysis of chemical structure data. These numerical representations, termed descriptors, come in many forms, ranging from simple atom counts and invariants of the molecular graph to distribution of properties, such as charge, across a molecular surface. In this article we first present a broad categorization of descriptors and then describe applications and toolkits that can be employed to evaluate them. We highlight a number of issues surrounding molecular descriptor calculations such as versioning and reproducibility and describe how some toolkits have attempted to address these problems.

To read FULL ARTICLE click on one of the links:
DOI, IngentaConnect

Current Topics in Medicinal Chemistry, Vol. 12, No. 18. (01 September 2012), pp. 1946-1956, doi:10.2174/156802612804910278 Key: citeulike:11961435