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Computational Aspects of High-Throughput Screening; Planning and Analysis | BioMedBridges

Computational Aspects of High-Throughput Screening; Planning and Analysis

This workshop was held at the EMBL ATC, Heidelberg on the 14-16 October 2013.
For more information about the event, please contact Tom Hancocks -

Workshop Overview

The course introduced the basic concepts of chemical screening to researchers working in a wide range of life-science backgrounds. The trainers outlined each step in the chemical screening process, provided useful resource links, and ran short practical demonstrations. There was a focus on open-access resources and software (such as ChEMBL, PubChem, ZINC and KNIME). Sessions delivered by industry representatives provided explanations of the challenges faced by ‘big pharma’, important criteria to consider in assay validation and solutions to finding suitable targets in a cost-effective manner. This workshop also introduced UniChem a tool developed by BioMedBridges, for creating cross-references for chemical structure identifiers.

Chemical Screening Resources

The following pages contain useful information taken from the Living Document.

Questions on ChEMBL

Questions on ZINC

Questions on Chemical Space

Questions on Chemical Representation

Questions on Library Design

Questions on Virtual Screening

Questions on Assay Validation

Questions on Shaping Screening Files

Chemical Screening Resources



Time Topic Trainer
Day 1 - Monday, 14 October 2013
12:00 Registration & Lunch  
13:30 Welcome and determining expectations Tom Hancocks 
14:00 Introduction to ChEMBL  Anne Hersey 
14:30 Applying ChEMBL in target analysis – practical session Anne Hersey, Jon Chambers 
15:30 Break   
16:00 Potential and applications of ZINC – practical session  John Irwin 
17:30 Delegate poster session   
18:30 Evening meal at EMBL   
Day 2 - Tuesday, 15 October 2013
09:00 Navigation in Chemistry Space towards Biological Activity Peter Ertl
09:30 Chemical representation and “hit-likeness”  George Papadatos  
10:30 Break   
11:00 Designing focused libraries  Steffen Renner 
11:30 Library design – practical session  George Papadatos
12:30 Lunch   
13:30 Virtual screening  Anna Linusson 
14:15 Assay validation, performance and quality control  David Murray 
15:00 Break   
15:30 Screening work flow  Joe Lewis 
16:30 Tour of chemical biology facilities at EMBL-Heidelberg  
17:00  Transport to Heidelberg Town Centre   
19:00 Course dinner in Heidelberg  
Day 3 - Wednesday, 16 October 2013
09:30 Aggregation John Irwin 
09:30 Molecular Docking John Irwin  
11:00 Break   
11:30 Shaping a Screening File for Effective Lead Discovery: New Concepts  Jeremy Everett 
12:30 Lunch   
13:30 Close of course   

Living Document

The Living Document created during the course can be viewed as a Google Doc: Computational Aspects of HTS Living Document


The slides used as part of the course have been uploaded onto this webpage for reference.