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 allow

SUBMITTER: Kooistra AJ 

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

REPOSITORIES: biostudies-literature