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Cheminformatics in Natural Product Research

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The book summarizes important aspects of cheminformatics that are relevant for natural product research. It highlights cheminformatics tools that help to match natural products with their respective biological targets or off-targets, and discusses the potential and limitations of this approach.

Author(s): Asakawa, Yoshinori; Falk, Heinz; Gibbons, Simon; Kinghorn, A. Douglas; Kobayashi, Jun’ichi; Liu, Ji-Kai
Series: Progress in the chemistry organic natural products
Year: 2019

Language: English
Pages: 271

Front Matter ....Pages i-vii
Cheminformatics Explorations of Natural Products (Fernando D. Prieto-Martínez, Ulf Norinder, José L. Medina-Franco)....Pages 1-35
Resources for Chemical, Biological, and Structural Data on Natural Products (Ya Chen, Christina de Bruyn Kops, Johannes Kirchmair)....Pages 37-71
A Toolbox for the Identification of Modes of Action of Natural Products (Tiago Rodrigues)....Pages 73-97
The Pharmacophore Concept and Its Applications in Computer-Aided Drug Design (Thomas Seidel, Doris A. Schuetz, Arthur Garon, Thierry Langer)....Pages 99-141
Cheminformatic Analysis of Natural Product Fragments (Daniel Reker)....Pages 143-175
Open-Access Activity Prediction Tools for Natural Products. Case Study: hERG Blockers (Fabian Mayr, Christian Vieider, Veronika Temml, Hermann Stuppner, Daniela Schuster)....Pages 177-238
A Strength-Weaknesses-Opportunities-Threats (SWOT) Analysis of Cheminformatics in Natural Product Research (Benjamin Kirchweger, Judith M. Rollinger)....Pages 239-271