Pharmacophore Modeling — Hypothesis Generation & Validation — Hands-on

Build practical skills in pharmacophore modeling for ligand and structure based design. This module covers pharmacophore concepts, feature definition, hypothesis generation and alignment, validation with actives/decoys and pharmacophore based virtual screening so that you can design and defend campaigns for hit discovery, expansion and scaffold hopping.

Pharmacophore Modeling — Hypothesis Generation & Validation

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Session Index

Session 1 — Pharmacophore Concepts & Feature Types Session 2 — Hypothesis Generation & Alignment Session 3 — Pharmacophore Screening & Enrichment Session 4 — Mini Capstone: End-to-End Pharmacophore Campaign

Session 1

Fee: Rs 8800

Pharmacophore Concepts & Feature Types

Role of pharmacophores in discovery workflows

link between ligands and targets orthogonal to QSAR and docking hit finding and scaffold hopping

Pharmacophore feature definitions and chemistry

H bond donors and acceptors aromatics, hydrophobes, charges exclusion volumes and vectors

Ligand based vs structure based pharmacophores

from aligned active ligands from protein ligand complexes hybrid approaches and use cases

Session 2

Fee: Rs 11800

Hypothesis Generation & Alignment

Selecting actives and preparing input for models

choosing representative actives activity thresholds and labels tautomers, protonation and 3D conformers

Ligand alignment and common pharmacophore hypotheses

alignment strategies and reference choice automatic vs manual hypothesis building mandatory vs optional features

Structure based pharmacophore derivation

extracting features from complexes interaction pattern guided feature choice mapping to known SAR trends

Session 3

Fee: Rs 14800

Pharmacophore Screening & Enrichment

Preparing libraries and search settings

3D conformer ensembles feature tolerances and distances exclusion volume options

Running pharmacophore based virtual screening

search modes and hit thresholds score interpretation visual inspection of mapped hits

Enrichment analysis and hypothesis refinement

actives/decoys based enrichment metrics feature pruning or tightening multiple hypothesis strategy

Session 4

Fee: Rs 18800

Mini Capstone: End-to-End Pharmacophore Campaign

Designing a pharmacophore campaign for a target

Theory + Practical

Building, validating and deploying a hypothesis

active set and decoy design screening and enrichment evaluation linking results to chemistry ideas

Deliverables: hypothesis file, screening hits and summary

pharmacophore model export prioritized hit list (CSV) one page report for project teams

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Pharmacophore Modeling — Hypothesis Generation & Validation Training | Features, Hypotheses & Screening

Pharmacophore Modeling — Hypothesis Generation & Validation — Hands-on