Ligand Based Virtual Screening & Similarity Search — Hands-on

Learn how to exploit known actives to find new hits using ligand based virtual screening (LBVS) . This module walks through similarity principles, fingerprint based searching, clustering, simple ligand based models and practical workflows for hit expansion, scaffold hopping and library triage.

Ligand Based Virtual Screening & Similarity Search

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Session Index

Session 1 — LBVS Foundations & Similarity Principles Session 2 — Fingerprints, Similarity Metrics & Queries Session 3 — Hit Expansion, Clustering & Simple Models Session 4 — Mini Capstone: LBVS Campaign & Shortlist

Session 1

Fee: Rs 8800

LBVS Foundations & Similarity Principles

Role of ligand based methods in discovery

when structure is weak or absent hit expansion and SAR mining orthogonality to docking

Concepts of molecular similarity and diversity

similar property principle local vs global similarity diversity vs enrichment trade offs

LBVS paradigms and workflows overview

similarity search substructure and SMARTS filters pharmacophore and shape ideas

Session 2

Fee: Rs 11800

Fingerprints, Similarity Metrics & Queries

Choosing and generating fingerprints for LBVS

ECFP style circular fingerprints structural keys (MACCS etc.) bit length and radius choices

Similarity and distance metrics in practice

Tanimoto and Dice indices threshold selection enrichment vs novelty behavior

Building and running similarity queries

single query by example multi query and consensus hits substructure & SMARTS filters

Session 3

Fee: Rs 14800

Hit Expansion, Clustering & Simple Models

Hit expansion strategies from one or few actives

close in analogs moderate distance exploration simple scaffold hopping

Clustering and diversity selection of candidates

fingerprint based clustering cluster representatives and medoids balancing similarity and spread

Using simple ligand based models to re rank hits

naïve Bayes / kNN on fingerprints enrichment vs complexity trade offs sanity checks with decoys

Session 4

Fee: Rs 18800

Mini Capstone: LBVS Campaign & Shortlist

Designing a small LBVS campaign around a reference ligand

Theory + Practical

Running similarity search, filtering and clustering

fingerprint generation pipeline hit list trimming with rules cluster based pick lists

Deliverables: ranked and clustered shortlist with rationale

CSV of prioritized candidates simple LBVS workflow notebook one page summary for chemists

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Ligand Based Virtual Screening & Similarity Search Training | Fingerprints, Similarity & Hit Expansion

Ligand Based Virtual Screening & Similarity Search — Hands-on