QSAR, Pharmacophore & Virtual Screening Designs — Hands-on

Learn how to design practical QSAR, pharmacophore and virtual screening workflows for hit finding and optimization. This module covers curated datasets, molecular descriptors, pharmacophore hypothesis building, screening cascades, enrichment metrics and reporting so that your designs are decision ready for discovery teams.

QSAR, Pharmacophore & Virtual Screening Designs

Help Desk · WhatsApp

Session Index

Session 1 — QSAR Concepts, Data & Descriptors Session 2 — Pharmacophore Hypotheses & Model Building Session 3 — Virtual Screening Cascades & Enrichment Session 4 — Mini Capstone: QSAR + Pharmacophore Screening

Session 1

Fee: Rs 8800

QSAR Concepts, Data & Descriptors

QSAR problem framing and data curation

activity scales and endpoints duplicate and conflict handling train, validation and test splits

Molecular representations and descriptors overview

2D and 3D descriptors fingerprints and feature counts descriptor scaling and filtering

Modeling ready dataset and basic statistics

class balance and activity histograms chemical space visualization ideas simple baseline models

Session 2

Fee: Rs 11800

Pharmacophore Hypotheses & Model Building

Binding mode ideas and feature definition

hydrogen bond donors and acceptors aromatic and hydrophobic features positive and negative ionizable sites

Ligand based and structure based pharmacophores

aligned active sets using co crystal structures optional exclusion volumes

Hypothesis refinement and validation ideas

tuning feature tolerances testing against actives and inactives visual and numerical diagnostics

Session 3

Fee: Rs 14800

Virtual Screening Cascades & Enrichment

Designing VS cascades that combine QSAR and pharmacophores

library preparation and filtering QSAR pre scoring and cutoffs pharmacophore and docking combinations

Enrichment metrics and applicability domain concepts

ROC and enrichment plots coverage of chemical space distance based applicability ideas

Shortlisting, diversity picking and series selection

ranking and clustering hits series based selection strategies exporting lists with key descriptors

Session 4

Fee: Rs 18800

Mini Capstone: QSAR + Pharmacophore Screening

Define target, data set and screening objectives

Theory + Practical

Build a QSAR model and pharmacophore, then run a cascade

QSAR scoring on a library pharmacophore filtering enrichment and ranking review

Deliverables: hit list, diagnostics and methods report

ranked compounds with scores plots and chemical space summaries documented workflow for reuse

PDF

QSAR, Pharmacophore & Virtual Screening Designs Training | QSAR Models, Pharmacophores & Hit Screening

QSAR, Pharmacophore & Virtual Screening Designs — Hands-on