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Virtual Screening Workflows (Ligand-Based & Structure-Based) | Enrichment-Focused, Reproducible Campaigns

NTHRYS >> Services >> Academic Services >> Training Programs >> Bioinformatics Training >> Cheminformatics, QSAR & ADMET >> Virtual Screening Workflows (Ligand-Based & Structure-Based) | Enrichment-Focused, Reproducible Campaigns

Virtual Screening Workflows — Hands-on

Design, execute, and document virtual screening (VS) campaigns that translate into actionable hit lists. You will implement ligand-based (similarity, shape, pharmacophore) and structure-based (docking, consensus rescoring) workflows with rigorous enrichment analytics, filtering, and triage — all packaged as reproducible, audit-ready pipelines.

Virtual Screening Workflows (Ligand-Based & Structure-Based)
Help Desk · WhatsApp
Session 1
Fee: Rs 16800
Ligand-Based VS (Similarity/Shape/Pharmacophore)
  • Libraries & preparation
    • enumeration & protonation conformers (ETKDG) diversity/cluster sets
  • Similarity & shape screening
    • ECFP/Tanimoto 3D shape overlays pharmacophore fit
  • Filtering & triage basics
    • PAINS/Lipinski/Veber dup removal scaffold splits
Session 2
Fee: Rs 19800
Structure-Based VS (Protein Prep & Docking)
  • Targets & preparation
    • structure selection & cleanup protonation/tautomer state binding site detection
  • Docking workflow
    • search params & exhaustiveness pose clustering constraints & waters
  • QC & sanity checks
    • redocking/ROC-Screen decoys & benchmarks pose inspection
Session 3
Fee: Rs 22800
Scoring, Re-Scoring & Enrichment Analytics
  • Scoring & consensus
    • empirical vs knowledge-based rescoring & MM/GBSA-lite rank aggregation
  • Enrichment & metrics
    • ROC/PR curves EF@1%, BEDROC AUC CI & statistics
  • Triage & medicinal rules
    • ADMET & tox filters alerts & liability notes cluster reps & novelty
Session 4
Fee: Rs 26800
Mini Capstone: VS Campaign & Hitlist
  • Design & execute a hybrid VS campaign
    • Theory + Practical
  • Rank, filter & cluster
    • consensus scoring PAINS/Lipinski/ADMET representative selection
  • Deliverables
    • ranked hit list + clusters enrichment report (ROC/EF) reproducible configs/notebook


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