II.
LibraryProcess overview
Reference · livelib-process:bioinformatics--molecular-docking
molecular-docking overview
Molecular Docking and Virtual Screening - Computational docking of small molecules to protein targets for drug discovery and lead optimization. Includes virtual screening of compound libraries.
Attributes
displayName
molecular-docking
description
Molecular Docking and Virtual Screening - Computational docking of small molecules to
protein targets for drug discovery and lead optimization. Includes virtual screening of compound libraries.
libraryPath
library/specializations/domains/science/bioinformatics/molecular-docking.js
specialization
bioinformatics
references
- - AutoDock Vina: https://vina.scripps.edu/ - GOLD: https://www.ccdc.cam.ac.uk/solutions/csd-discovery/components/gold/ - Glide: https://www.schrodinger.com/products/glide - SwissADME: http://www.swissadme.ch/
example
const result = await orchestrate('specializations/domains/science/bioinformatics/molecular-docking', {
projectName: 'Drug Discovery Campaign',
proteinStructure: '/data/target.pdb',
ligands: ['/data/compound_library.sdf'],
dockingMethod: 'AutoDock-Vina'
});
usesAgents
- general-purpose
Outgoing edges
lib_applies_to_domain1
- domain:bioinformatics·DomainBioinformatics
lib_belongs_to_specialization2
- specialization:biomedical-informatics·SpecializationBiomedical Informatics
- specialization:bioinformatics·SpecializationBioinformatics
lib_implements_workflow1
- workflow:experiment-design·WorkflowExperiment Design
lib_involves_role2
- role:research-engineer·RoleResearch Engineer
- role:biomedical-engineer·RoleBiomedical Engineer
lib_requires_skill_area3
- skill-area:data-analysis·SkillAreaData Analysis
- skill-area:statistical-analysis·SkillAreaStatistical Analysis
- skill-area:python-data-pipelines·SkillAreaPython Data Pipelines
Incoming edges
None.