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

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.

SUBMITTER: Kooistra AJ

PROVIDER: S-EPMC5900740 | biostudies-literature | 2018 Mar

REPOSITORIES: biostudies-literature

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

Kooistra Albert J AJ Vass Márton M McGuire Ross R Leurs Rob R de Esch Iwan J P IJP Vriend Gert G Verhoeven Stefan S de Graaf Chris C

ChemMedChem 20180214 6

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 de ...[more]

PMID: 29337438

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