Virtual screening

• Identify and select relevant compound sources for a screening campaign
• Prepare a chemical library in a batch and automated manner
• Set up and run a large-scale virtual screening
• Apply ADMET filters and Lipinski's rules to eliminate unsuitable compounds
• Classify and prioritise hits for experimental testing

Day 1 — Foundations and preparation

Detailed program — Day 1

Time	Content	Type
09:00 – 09:30	Welcome, introduction of participants and objectives	Introduction
09:30 – 10:45	Theory: principles of virtual screening, from high-throughput screening to in silico	Theory
10:45 – 11:00	Break
11:00 – 12:30	Compound sources: ZINC, PubChem, ChEMBL. Criteria for choosing a library	Theory
12:30 – 14:00	Lunch
14:00 – 15:30	Downloading and filtering a compound library	Practical work
15:30 – 15:45	Break
15:45 – 17:15	Batch ligand preparation: protonation, tautomers, conformers	Practical work
17:15 – 17:45	Day summary and questions	Wrap-up

Day 2 — Grid, docking and validation

Detailed program — Day 2

Time	Content	Type
09:00 – 10:00	Why automate? Overview of a screening pipeline	Theory
10:00 – 10:45	Writing a batch preparation script	Practical work
10:45 – 11:00	Break
11:00 – 12:30	Running the screening in parallel. Monitoring and error handling	Practical work
12:30 – 14:00	Lunch
14:00 – 15:30	Collecting and consolidating results	Practical work
15:30 – 15:45	Break
15:45 – 16:45	Extracting and interpreting scores	Practical work
16:45 – 17:30	Day summary and questions	Wrap-up

Day 3 — Consolidation and project

Detailed program — Day 3

Time	Content	Type
09:00 – 10:30	ADMET filters: absorption, distribution, metabolism, excretion, toxicity	Theory
10:30 – 10:45	Break
10:45 – 12:30	Applying Lipinski's rules and other filters	Practical work
12:30 – 14:00	Lunch
14:00 – 15:30	Clustering hits by chemical similarity	Practical work
15:30 – 15:45	Break
15:45 – 16:45	Prioritising hits: score, interactions, diversity	Practical work
16:45 – 17:30	Final assessment and closing	Wrap-up