3D-e-Chem: Structural Cheminformatics Workflows for Computer-Aided Drug Discovery.
ChemMedChem
; 13(6): 614-626, 2018 03 20.
Article
in En
| MEDLINE
| ID: mdl-29337438
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)â
structure-based bioactivity data mapping, ii)â
structure-based identification of scaffold replacement strategies for ligand design, iii)â
ligand-based target prediction, iv)â
protein sequence-based binding site identification and ligand repurposing, and v)â
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.
Key words
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Image Processing, Computer-Assisted
/
Computer-Aided Design
/
Internet
/
Protein Kinase Inhibitors
/
Drug Discovery
Type of study:
Prognostic_studies
Language:
En
Journal:
ChemMedChem
Journal subject:
FARMACOLOGIA
/
QUIMICA
Year:
2018
Document type:
Article
Affiliation country: