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Drug Discovery Informatics & Virtual Screening Workflows Training | Library → QSAR → Docking HTVS → Enrichment

Design and run end-to-end virtual screening: library curation, PAINS/Lipinski filters, fingerprints/ML QSAR, docking/HTVS, enrichment metrics (ROC/EF/BEDROC) , and reproducible report bundles.

NTHRYS >> Services >> Academic Services >> Training Programs >> Bioinformatics Training >> Proteomics, Structural Bioinformatics, Molecular Modeling

Drug Discovery Informatics & Virtual Screening Workflows — Hands-on

Build a rigorous virtual screening pipeline from raw compound libraries to prioritized hits. Learn curation, filtering, cheminformatics, docking-based HTVS, ML re-ranking, and objective enrichment evaluation with clean, reproducible outputs.

Drug Discovery Informatics & Virtual Screening Workflows
Help Desk · WhatsApp
Session 1
Fee: Rs 6300
Library Curation & Rule-based Filters
  • Source libraries and normalization (vendors & public sets)
    • ZINC ChEMBL Enamine* PubChem
  • Standardization, dedupe & salt/tautomer handling
    • RDKit Open Babel InChI/SMILES
  • Medicinal chemistry rules & alert filters
    • Lipinski/Veber PAINS/BRENK REOS/lead-likeness
Session 2
Fee: Rs 8400
Cheminformatics & ML (QSAR/Re-rank)
  • Descriptors & fingerprints for similarity and QSAR
    • ECFP4/FCFP MACCS Physchem panel
  • Modeling & re-ranking strategies (overview)
    • RF/XGBoost logistic/PLS cross-validation
  • Data hygiene: balancing, decoys and leakage checks
    • DUD-E style decoys scaffold split Y-randomization
Session 3
Fee: Rs 11200
Docking HTVS & Enrichment Analytics
  • High-throughput docking pipelines & batching
    • AutoDock Vina/Smina rDock GOLD* array jobs
  • Hit selection & re-scoring with contacts/fingerprints
    • PLIP/LigPlot+ consensus ranks
  • Objective evaluation & early recognition metrics
    • ROC-AUC/PR-AUC EF1%/EF5% BEDROC
Session 4
Fee: Rs 14000
Mini Capstone: VS → Hits → Report
  • Run a focused VS, re-rank with ML/contacts, and pick top hits
    • Theory + Practical
  • Workflow automation & provenance
    • Snakemake/Nextflow Conda/Mamba Quarto report
  • Deliverables: figures, tables, README & manifest
    • PDF CSV/TSV checksums