Quantitative Structure Activity Relationships in Computer Aided Drug Design: A Review

  • Divya Niranjan
  • Simran Gill
  • Deepali Shrivastava
  • Aakash Jain
  • Om Prakash Agrawal


The process of processing a drug and reaching to the market consists of various steps. In the early times of Drug Discovery, researchers faced with little or no Structure Activity Relationships information regarding any chemical moiety. Computer Aided Drug Designing (CADD) is a discipline allowing various aspects of research to merge together and stimulate each other. CADD acts as a tunnel in Drug Discovery and accelerates finding new lead compounds. The theoretical basis of CADD involves quantum mechanics and molecular modelling studies like Structure-based design, Ligand-based design, database searching and binding affinity. QSAR is structural descriptors of chemical compound to its biological activity. It is very important to find out relationships between molecular structure and useful properties and so Drug Discovery and Development get more complex. But automation of chemical synthesis and pharmacological screening provides a vast amount of experimental data.

Keywords: QSAR, Drug Design, CADD, Descriptor.


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Niranjan D, Gill S, Shrivastava D, Jain A, Agrawal OP. Quantitative Structure Activity Relationships in Computer Aided Drug Design: A Review. JDDT [Internet]. 15May2019 [cited 14Apr.2021];9(3):645-9. Available from: http://jddtonline.info/index.php/jddt/article/view/2662