Computer-Aided Drug Design: An Overview

  • Alan TaleviEmail author
Part of the Methods in Molecular Biology book series (MIMB, volume 1762)


The term drug design describes the search of novel compounds with biological activity, on a systematic basis. In its most common form, it involves modification of a known active scaffold or linking known active scaffolds, although de novo drug design (i.e., from scratch) is also possible. Though highly interrelated, identification of active scaffolds should be conceptually separated from drug design. Traditionally, the drug design process has focused on the molecular determinants of the interactions between the drug and its known or intended molecular target. Nevertheless, current drug design also takes into consideration other relevant processes than influence drug efficacy and safety (e.g., bioavailability, metabolic stability, interaction with antitargets).

This chapter provides an overview on possible approaches to identify active scaffolds (including in silico approximations to approach that task) and computational methods to guide the subsequent optimization process. It also discusses in which situations each of the overviewed techniques is more appropriate.

Key words

ADMET Anti-target Computer-aided drug design Ligand-based approaches Molecular optimization Pharmacophore QSAR Structure-based approaches Target-based approaches Virtual screening 



The author thanks CONICET and University of La Plata, where he holds permanent positions.


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Copyright information

© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Laboratorio de Investigación y Desarrollo de Bioactivos (LIDeB), Faculty of Exact SciencesNational University of La Plata (UNLP)Buenos AiresArgentina
  2. 2.Argentinean National Council of Scientific and Technical Research (CONICET)Buenos AiresArgentina

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