3D-e-Chem: Structural Cheminformatics Workflows for Computer-Aided Drug Discovery

Albert J. Kooistra; Márton Vass; Ross McGuire; Rob Leurs; Iwan J.P. de Esch; Gert Vriend; Stefan Verhoeven; Chris de Graaf

doi:10.1002/cmdc.201700754

3D-e-Chem: Structural Cheminformatics Workflows for Computer-Aided Drug Discovery

Albert J. Kooistra, Márton Vass, Ross McGuire, Rob Leurs, Iwan J.P. de Esch, Gert Vriend, Stefan Verhoeven^*, Chris de Graaf

^*Corresponding author af dette arbejde

9 Citationer (Scopus)

Abstract

eScience technologies are needed to process the information available in many heterogeneous types of protein–ligand interaction data and to capture these data into models that enable the design of efficacious and safe medicines. Here we present scientific KNIME tools and workflows that enable the integration of chemical, pharmacological, and structural information for: i) structure-based bioactivity data mapping, ii) structure-based identification of scaffold replacement strategies for ligand design, iii) ligand-based target prediction, iv) protein sequence-based binding site identification and ligand repurposing, and v) structure-based pharmacophore comparison for ligand repurposing across protein families. The modular setup of the workflows and the use of well-established standards allows the re-use of these protocols and facilitates the design of customized computer-aided drug discovery workflows.

Originalsprog	Engelsk
Tidsskrift	ChemMedChem
Vol/bind	13
Udgave nummer	6
Sider (fra-til)	614-626
Antal sider	13
ISSN	1860-7179
DOI	https://doi.org/10.1002/cmdc.201700754
Status	Udgivet - 20 mar. 2018
Udgivet eksternt	Ja

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10.1002/cmdc.201700754Licens: CC BY

cmdc.201700754Forlagets udgivne version, 3,25 MBLicens: CC BY

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AU - Kooistra, Albert J.

AU - Vass, Márton

AU - McGuire, Ross

AU - Leurs, Rob

AU - de Esch, Iwan J.P.

AU - Vriend, Gert

AU - Verhoeven, Stefan

AU - de Graaf, Chris

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KW - ligand repurposing

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3D-e-Chem: Structural Cheminformatics Workflows for Computer-Aided Drug Discovery

Abstract

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