Encyclopedia of Complexity and Systems Science

Living Edition
| Editors: Robert A. Meyers

Drug Design, Molecular Descriptors in

Living reference work entry
DOI: https://doi.org/10.1007/978-3-642-27737-5_136-2

Definition of the Subject

Empirical observations of association between chemical structures and their physical, chemical, or biological properties have a long history (Devillers and Balaban 1999), but the real development of mathematical correlations started in the twentieth century. For physical-chemical properties, topological indices and their applications were first published by Wiener in 1947 followed soon by Platt and Hosoya, as will be shown later. Quantitative structure–activity relationships (QSARs) have 1962 as official birthdates with the connection between Hammett substituent constants, lipophilicity, and biological activities, as will be discussed below.

The huge development in analytical and synthetic methods, leading to combinatorial chemistry, high-throughput screening, and virtual screening (ligand- or structure-based) on the one hand and on the other hand to the progress in computational hardware and software that allows the processing of millions of virtual structure...

Keywords

Molecular Descriptor Topological Index Connectivity Index Vertex Degree Wiener Index 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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Authors and Affiliations

  1. 1.Texas A&M UniversityGalvestonUSA