Virtual Screening Cascades & Consensus Strategies — Hands-on

Learn how to design and run practical virtual screening cascades that combine docking, pharmacophore, shape and similarity based methods with physicochemical and ADMET filters. You will set up multi stage workflows, apply rescoring and consensus strategies, and deliver prioritized hit lists that are ready for medicinal chemistry review and follow up assays.

Virtual Screening Cascades & Consensus Strategies

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Session Index

Session 1 — VS Paradigms & Input Preparation Session 2 — Docking, Pharmacophore & Ligand Based Screens Session 3 — Cascades, Filters, Rescoring & Consensus Session 4 — Mini Capstone: End-to-End VS Campaign

Session 1

Fee: Rs 8800

VS Paradigms & Input Preparation

Virtual screening goals and strategy choices

structure based vs ligand based library constraints throughput vs depth

Target and ligand preparation basics

protein structures and binding sites protonation and tautomers conformers and 3D formats

Library selection and pre filtering

commercial and in house sets basic property rules diversity and size trade offs

Session 2

Fee: Rs 11800

Docking, Pharmacophore & Ligand Based Screens

Docking based virtual screening overview

search algorithms (high level) grid and scoring setup pose filters basics

Pharmacophore and shape based screening

pharmacophore queries conformer ensembles shape similarity passes

Similarity and substructure based pulls

analogue searching substructure filters chemotype expansion

Session 3

Fee: Rs 14800

Cascades, Filters, Rescoring & Consensus

Multi step VS cascades and funnel design

fast pre filters progressive docking precision tiered ranking

ADMET, PAINS and property filters integration

simple ADMET flags PAINS and toxicophores rule based triage

Rescoring and consensus strategies

multi score ranks docking score plus pharmacophore simple consensus rules

Session 4

Fee: Rs 18800

Mini Capstone: End-to-End VS Campaign

Design a small virtual screening cascade

Theory + Practical

Run docking, ligand based and filter stages

library preparation multi step screening consensus ranking

Deliverables: prioritized hit list and VS workflow

ranked hit table key pose snapshots reproducible notebook or script

PDF

Virtual Screening Cascades & Consensus Strategies Training | Docking, Pharmacophore & Consensus Scoring

Virtual Screening Cascades & Consensus Strategies — Hands-on