Global health compound design webinars

Next meeting

Wednesday, 20 September, 16:00 - 17:00 CEST

Topic: SwissDrugDesign: a free web-based environment for docking, virtual screening, target prediction and more design tools

Presenters: Vincent Zoete and Antoine Daina, Swiss Institute of Bioinformatics

Vincent and Antoine return to discuss some more of their Drug Design tools. As promised, this will include docking but also ligand-based virtual screening, target prediction for phenotypic bioassays and designing bioisosteres. Specialists, but also non-experts in cheminformatics or computational chemistry can use these free packages to support their drug discovery endeavours. The presentation will include live demonstrations of some of these web-based tools provided as part of the SwissDrugDesign initiative.

 Register for the meeting

Links to recordings of previous meetings

2017 Webinars

July video

  • Picking the best of the free drug discovery ADMET prediction models; Mark Gardner, AMG Consultants
    Mark's slides

June video

  • SwissADME: a web tool to support pharmacokinetic optimization for drug discovery; Vincent Zoete and Antoine Daina, Swiss Institute of Bioinformatics

May video

  • Heterocyclic Quinolones – privileged pharmacophore targeting both Mycobacterium tuberculosis and malaria; Gemma Nixon, University of Liverpool

March video 

  • Using Jupyter as an electronic notebook to store and share computational chemistry, Chris Swain, Cambridge MedChem Consulting
    Chris' slides

February video

  • Transforming ‘hits’ into ‘leads’ - Two malaria drug discovery case studies, Claire Le Manach and Tanya Paquet, University of Cape Town.

2016 Webinars

December video

  • An introduction to the free BMGF PK tool, Mark Gardner, AMG consultants (Start - 44:00)
  • Using the PK tool in human dose prediction, Gavin Whitlock, Sandexis (44:00 - End)

November video

  • Predicting physicochemical properties with OCHEM and using chemistry in patents, Igor Tetko, Helmholtz Zentrum Munchen and BigChem GmbH
  • 20 million public patent-extracted chemical structures: a look at the gift horse,  Christopher Southan, GtoPDB and Centre for Integrative Physiology, University of Edinburgh
    Chris' slides

October video

  • Solubility prediction: Outcomes & insights from the "Solubility Challenge" competition, Jonathan Goodman, University of Cambridge
  • How Confident can we be in ADME Predictions? Matt Segall, Optibrium

September video

  • Freely available databases with applications in Drug Design, Caroline Low
    Caroline's slides

  • A simple KNIME script to compare compound collections, Mark Gardner
    Mark's slides

  • Tips on R group analysis in DataWarrior, Mark Gardner
    Mark's slides

July video

  • The ChEMBL Database for Drug Discover and Design, Anna Gaulton, EMBL-EBI

  • Two ChEMBL use cases: (1) Using ChEMBL data to produce a Quantitative Estimate of Drug-likeness; (2) Using ChEMBL data to derive transformations and models for de novo design, Jérémy Besnard, ExScientia

May video

  • Open source malaria project, Mat Todd, University of Sydney

April video

  • An introduction to the open-source workflow tool KNIME and applications in drug discovery, Greg Landrum, KNIME
  • KNIME use case: Property calculation and chemical space diagrams in DNDi's Drug Booster project, Ben Perry, DNDi
    Ben's workflow & guide
  • KNIME use case: ‘Know Your Molecule’ searching ChEMBL with KNIME & interpreting the data, Mark Gardner, AMG
    Mark's guide & workflow

March video

  • DataWarrior advanced data analysis, Isabelle Giraud, Actelion
  • Using the RSC Medicinal Chemistry Toolkit in Drug Discovery Projects, Andy Davis, AZ

February video

  • Visceral leishmaniasis Target Candidate Profile & screen sequence, Charlie Mowbrary, DNDi
    Charlie's slides

  • Malaria Target Candidate Profiles, stage gates and implications for successful malaria drug discovery, Paul Willis, MMV

January video

  • Application of PK Tools in the optimisation of a series for the treatment of leishmaniasis, Gavin Whitlock, Sandexis
  • Hints and tips to working with DataWarrior, Isabelle Giraud, Actelion

This series of webinars on compound design will continue throughout 2017. The aim is to share experiences of compound design in global health projects (malaria, TB, NTD), covering a range of topics including the use of freely available design tools, quality criteria such as target candidate profiles, screen sequences and case histories. If you are interested in making a presentation, please contact %20mark.gardner [at]

Go to guides on free compound design tools.


Information on this page is provided by AMG Consultants. The information is advisory only and represents the views of AMG Consultants. The information does not represent the views of MMV nor of the Bill & Melinda Gates Foundation. None of these organisations accept responsibility or liability for the tools or for the consequences of any actions taken on the basis of the information provided on the use of the tools. The information, both the guides and links provided are correct at time of publication. AMG Consultants will make reasonable efforts to maintain the content but accept no liability for any changes to the tools or the free status of those tools at any point in the future. AMG Consultants are aware that other similar tools exist and no favourable or unfavourable opinion should be inferred from the inclusion or exclusion of any particular tool to this website.