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The Pharmacophore Concept and Its Applications in Computer-Aided Drug Design

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Progress in the Chemistry of Organic Natural Products 110

Part of the book series: Progress in the Chemistry of Organic Natural Products ((POGRCHEM,volume 110))

Abstract

Pharmacophore-based techniques currently are an integral part of many computer-aided drug design workflows and have been successfully and extensively applied for tasks such as virtual screening, de novo design, and lead optimization. Pharmacophore models can be derived both in a receptor-based and in a ligand-based manner, and provide an abstract description of essential non-bonded interactions that typically occur between small-molecule ligands and macromolecular targets. Due to their simplistic and abstract nature, pharmacophores are both perfectly suited for efficient computer processing and easy to comprehend by life and physical scientists. As a consequence, they have also proven to be a valuable tool for communicating between computational and medicinal chemists.

This chapter aims to provide a short overview of the pharmacophore concept and its applications in modern computer-aided drug design. The chapter is divided into three distinct parts. The first section contains a brief introduction to the pharmacophore concept. The second section provides a description of the most common nonbonded interaction types and their representation as pharmacophoric features. Furthermore, it gives an overview of the various methods for pharmacophore generation and important pharmacophore-based techniques in drug design. This part concludes with examples for recent pharmacophore concept-related research and development. The last section is dedicated to a review of research in the field of natural product chemistry as carried out by employing pharmacophore-based drug design methods.

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Authors and Affiliations

  1. Department of Pharmaceutical Chemistry, University of Vienna, Vienna, Austria

    Thomas Seidel, Arthur Garon & Thierry Langer

  2. InteLigand GmbH, IRIC–Institut de Recherche en Immunologie et en Cancérologie, Université de Montréal, Montréal, QC, Canada

    Doris A. Schuetz

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  1. Thomas Seidel
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  2. Doris A. Schuetz
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  3. Arthur Garon
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  4. Thierry Langer
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Corresponding author

Correspondence to Thomas Seidel .

Editor information

Editors and Affiliations

  1. College of Pharmacy, The Ohio State University, Columbus, OH, USA

    A. Douglas Kinghorn

  2. Institute of Organic Chemistry, Johannes Kepler University, Linz, Austria

    Heinz Falk

  3. UCL School of Pharmacy, University College London, Research, London, UK

    Simon Gibbons

  4. Grad. School of Pharmaceutical Science, Hokkaido University, Fukuoka, Japan

    Jun'ichi Kobayashi

  5. Faculty of Pharmaceutical Sciences, Tokushima Bunri University, Tokushima, Japan

    Yoshinori Asakawa

  6. School of Pharmaceutical Sciences, South-Central Univ. for Nationalities, Wuhan, China

    Ji-Kai Liu

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Seidel, T., Schuetz, D.A., Garon, A., Langer, T. (2019). The Pharmacophore Concept and Its Applications in Computer-Aided Drug Design. In: Kinghorn, A., Falk, H., Gibbons, S., Kobayashi, J., Asakawa, Y., Liu, JK. (eds) Progress in the Chemistry of Organic Natural Products 110. Progress in the Chemistry of Organic Natural Products, vol 110. Springer, Cham. https://doi.org/10.1007/978-3-030-14632-0_4

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