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Current Medicinal Chemistry

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ISSN (Print): 0929-8673
ISSN (Online): 1875-533X

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Review Article

Ligand- and Structure-Based Drug Design and Optimization using KNIME

Author(s): Michael P. Mazanetz*, Charlotte H.F. Goode and Ewa I. Chudyk

Volume 27, Issue 38, 2020

Page: [6458 - 6479] Pages: 22

DOI: 10.2174/0929867326666190409141016

Price: $65

Abstract

In recent years there has been a paradigm shift in how data is being used to progress early drug discovery campaigns from hit identification to candidate selection. Significant developments in data mining methods and the accessibility of tools for research scientists have been instrumental in reducing drug discovery timelines and in increasing the likelihood of a chemical entity achieving drug development milestones. KNIME, the Konstanz Information Miner, is a leading open source data analytics platform and has supported drug discovery endeavours for over a decade. KNIME provides a rich palette of tools supported by an extensive community of contributors to enable ligandand structure-based drug design. This review will examine recent developments within the KNIME platform to support small-molecule drug design and provide a perspective on the challenges and future developments within this field.

Keywords: Hit expansion, virtual screening, predictive toxicology, ligand optimisation, data mining, KNIME, ADME modelling, big data, workflows, computer-aided drug design.

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