Computer-Assisted Drug Design


Drug Designing: Open Access, is an peer-reviewed, open-access scholarly journal focused on publishing articles in all aspects of academic journal and aims to publish most complete and reliable source of information on the discoveries and current developments in the mode of original articles, review articles, case reports, short communications, etc. in all areas of the field and making them freely available through online without any restrictions or any other subscriptions to researchers worldwide.

Modern drug design has evolved into a multifaceted approach linking  molecules measured properties and biological activities, and  receptors, active sites, or binding sites. The interplay of these ingredients is drug action or effect that has an ultimate clinical significance.

This complex system presents a challenge to derive information about a molecule that is pertinent to information about its properties and biological activity, so that eaningful relationships can be developed for the list of molecules in a data set. In this chapter we focus on the molecules in the relationship and the associated information called structure. The molecule is the only member of the biological trio that can be overtly manipulated by the scientist. The receptors and the active sites are handed down to us through evolutionary processes.

In drug design we exploit the structure of the molecule in two broad categories of application. In one case we study the influence of structure on properties and biological activities to developing a relationship. In the other application, the molecular structure is used for the evaluation of similarity by screening a large library of structures for the purpose of identifying targeted molecules. Both applications require a structure description that is uniform, reproducible, and clearly interpretable. These applications will be described in the following sections followed by the description of a structure description paradigm called structure information representation.

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