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Join Cyclica’s interactive workshop and open the “black box” of deep learning based models in drug discovery. In this workshop, we will explore tools for navigating chemical space programmatically, including the generation of chemical analogs and directional traversals in chemical space. In an interactive session, we will apply these chemical manipulation tools to generate informative counterfactuals that can be used to probe any AI-based bioactivity model to understand the basis for a given predictions. In the afternoon session, we will explore applications of graph convolutional networks in drug discovery, including applications to systems biology and 3D protein structures.

  • Engage in an interactive session using open source software to generate molecule analogs and prediction counterfactuals
  • Identify applications for graph convolutional networks in drug discovery
  • Unlock new insights from your own AI bioactivity models!
  • Interact with industry professionals with Q&A sessions.

 

Key job titles include:

Head of AI
Head of Informatics
Head of Data
Head of Computational and Systems Toxicology
Director/Head of Strategic Data & Digital
Director/Head of Medicinal Chemistry
Director/Head of Molecular Design
Director/Head of Computational Chemistry
Director/Head of Chemical Sciences
Director of Therapeutic Technology
Chief Information Scientist
Chief Scientific Officer
Principal Scientist (Computational/Medicinal Chemistry)
Senior Application Scientist
Senior Research Scientist
Senior Bioinformatician
Molecular Modelling Team Leader
Data Team Leader
Previous Attendees Include:

 

 

AbbVie; Astra Zeneca Plc; AstraZeneca; Aurelia Bioscience; Axol Bioscience Ltd; Bayer AG; Bayer HealthCare; Bayer Pharma AG; BB Consultants Ltd; BenevolentAI; Eli Lilly and Company Limited; ELS; Enplas Europe Ltd; Epizyme; ETH Zürich; Exscientia; F Hoffmann-La Roche; GHPC GmbH; Glaxo Smith Kline; GlaxoSmithKline; Goethe University; GSK; H Lundbeck A/S, Library & Info Ctr; Japan Tobacco; JSC R-PHARM; MD Biosciences Inc; MedImmune; National Institute Of Advanced Industrial Science And Technology; Novartis Pharmaceuticals; Promega UK Ltd; Sanofi-Aventis; Schrodinger ; Selcia Ltd; Sygnature Discovery; Technology Networks; ThermoFisher; TissUse GmbH; UCB BioPharma SPRL; UCB-Celltech; Vernalis Research Ltd;
 

Workshop programme

13:30 Registration and Coffee

14:00 Opening Remarks and Introductions

Stephen Scott MacKinnon

Stephen Scott MacKinnon, Vice President and Development, Cyclica
View Bio

14:10 Navigating Chemical Space

Stephen Scott MacKinnon

Stephen Scott MacKinnon, Vice President and Development, Cyclica
View Bio

  • Molecular representations and algorithms suitable for chemical space exploration and traversal tasks
  • Model explainability vs interpretability
  • Molecular counterfactuals as a means to understand bioactivity models
  • 14:50 Deriver Workshop

    Stephen Scott MacKinnon

    Stephen Scott MacKinnon, Vice President and Development, Cyclica
    View Bio

  • Installing the pip-installable deriver (link) & selfies (link) python packages
  • Generating chemical space analogs & traversal paths (link)
  • Generalizing and visualizing chemical molecular counterfactuals on sample bioactivity models
  • 16:00 Graph Convolutional Networks (GCNs) in Drug Discovery

    Stephen Scott MacKinnon

    Stephen Scott MacKinnon, Vice President and Development, Cyclica
    View Bio

  • GCNs for modelling graph-like systems in biology
  • Modelling multiscale interactomes with graph convolutional networks
  • Modelling residue annotations for predicted protein structures such as Alpha fold using graph convolutional networks
  • 16:30 Afternoon Tea

    16:40 Modelling with Graph Convolutional Networks (GCNs)

    Stephen Scott MacKinnon

    Stephen Scott MacKinnon, Vice President and Development, Cyclica
    View Bio

    • Interactive workshop applying graph convolutional networks for node-classifi cation tasks

    17:20 Closing Remarks

    Stephen Scott MacKinnon

    Stephen Scott MacKinnon, Vice President and Development, Cyclica
    View Bio

    17:30 End of Workshop

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