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

Author(s):

Michael P. Mazanetz*, Charlotte H. F. Goode and Ewa I. Chudyk   Pages 1 - 20 ( 20 )

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 ligand- and 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

Affiliation:

NovaData Solutions Ltd., PO Box 639, Abingdon-on-Thames, Oxfordshire, OX14 9JD, University of Aberdeen, Dept. of Chemistry, Meston Building, Meston Walk, Aberdeen, AB24 3UE, Modeling&Informatics, Vertex Pharmaceuticals (Europe) Ltd., 86-88 Jubilee Ave, Milton Park, Abingdon-on-Thames, OX14 4RW



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