Applications of Computational Chemistry in Drug Designing

Rohit Kumar


Computational Chemistry in drug designing has played a major role in the development of therapeutically important small molecules for over three decades. These methods are broadly classified as either structure-based or ligand-based methods. Structure-based methods are in principle analogous to high-throughput screening in that both target and ligand structure information is imperative. Structure-based approaches include ligand docking, pharmacophore, and ligand design methods. The article discusses theory behind the most important methods and recent successful applications. Ligand-based methods use only ligand information for predicting activity depending on its similarity/dissimilarity to previously known active ligands. We review widely used ligand-based methods such as ligand-based pharmacophores, molecular descriptors, and quantitative structure-activity relationships. In addition, important tools such as target/ligand data bases, homology modeling, ligand fingerprint methods, etc., necessary for successful implementation of various computer-aided drug discovery/design methods in a drug discovery campaign are discussed. A wide range of illustrative applications, focusing on chemical materials are discussed briefly.

Keywords: calculate structure, computational chemistry, drug designing, structures and
properties of molecules and solids, theoretical chemistry

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S. Wu-Pong, Y. Organismal.

Biopharmaceutical Drug Design and

Development. 2nd Edn. Totowa, NJ:

Humana Press, Humana Press;

ISBN 978-1-59745-532-9.

P. Imming, C. Sinning, A. Meyer.

Drugs, their targets and the nature and

number of drug targets, Nat Rev Drug

Discov. 2006; 5(10): 821–34p.


A.C. Anderson. The process of

structure-based drug design, Chem

Biol. 2003; 10(9): 787–97p.

PMID 14522049. doi:10.1016/j.chem


W.F. de Azevedo, R. Dias.

Computational methods for

calculation of ligand-binding affinity,

Curr Drug Targets. 2008; 9(12):


A.R. Leach, H. Jhoti. Structure-Based

Drug Discovery. Berlin: Springer;

ISBN 1-4020-4406-2.

H. Mauser, W. Guba. Recent

developments in de novo design and

scaffold hopping, Curr Opin Drug

Discov Dev. 2008; 11(3): 365–74p.

G. Klebe. Recent developments in

structure-based drug design, J Mol

Med. 2000; 78(5): 269–81p.

A.C. Anderson. The process of

structure-based drug design, Chem

Biol. 2003; 10(9): 787–97p.


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