Theoretical Aspects of Rational Drug Design — An Overview

Abstract

The major techniques of drug discovery processes for the past thirty years have been summarized. However, because of rapid advances in information technology and emergence of plethora of newer techniques, e.g., PCMM, UPGMA, MMG, FALS, MMFF, etc., this short review obviously does not give an exhaustive coverage. The paper summarizes different approaches of

rational drug design methods with a primary focus on quantitative structure-activity relationship (QSAR) and molecular modelling studies. Apart from an overview of classical QSAR tools (Hansch approach, Fujita-Ban modification of Free Wilson model and topological schemes) and different mathematical methods of QSAR, different components of molecular modelling including

techniques of computational chemistry (quantum and molecular mechanical approaches) are briefly discussed. Various receptordependent and receptor-independent <i>3-D</i> QSAR methods and techniques like protein modelling, <i>de</i> <i>novo</i> ligand design and receptor mapping are also summarized. Some other trends in recent drug development process like mass ligand screening,

<span style="font-size:14.0pt;line-height:115%;font-family:" times="" new="" roman";="" mso-fareast-font-family:"times="" roman";color:black;mso-ansi-language:en-in;="" mso-fareast-language:en-in;mso-bidi-language:hi"="" lang="EN-IN">recombinant DNA technology, peptidomimetics, oligonucleotide therapeutics, cabohydrate based drug design, and prodrug design are also mentioned.</span>