For the latest COVID-19 Travel restrictions and recommendations please click here

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



    Venue To Be Confirmed

    London, United Kingdom

    A number of our clients have been approached by third party organisations offering to book hotel rooms. We would advise that you do not book through them as they are not representing the SMi Group. SMi Group books all hotel rooms directly. If you are approached by a third party organisation then please contact us before making any bookings. If you have already booked a hotel room using a third party organisation, we would highly recommend contacting the hotel you were booked into to ensure a booking has been made for you. We would also advise you to please check the terms and conditions of the booking carefully.


    Outlook Calendar  OUTLOOK CALENDAR
    Google Calendar  GOOGLE CALENDAR
    ICal Calendar  ICAL CALENDAR
    Yahoo! Calendar  YAHOO! CALENDAR

    Venue To Be Confirmed

    United Kingdom

    Venue To Be Confirmed



    speaker image






    CPD stands for Continuing Professional Development’. It is essentially a philosophy, which maintains that in order to be effective, learning should be organised and structured. The most common definition is:

    ‘A commitment to structured skills and knowledge enhancement for Personal or Professional competence’

    CPD is a common requirement of individual membership with professional bodies and Institutes. Increasingly, employers also expect their staff to undertake regular CPD activities.

    Undertaken over a period of time, CPD ensures that educational qualifications do not become obsolete, and allows for best practice and professional standards to be upheld.

    CPD can be undertaken through a variety of learning activities including instructor led training courses, seminars and conferences, e:learning modules or structured reading.


    There are approximately 470 institutes in the UK across all industry sectors, with a collective membership of circa 4 million professionals, and they all expect their members to undertake CPD.

    For some institutes undertaking CPD is mandatory e.g. accountancy and law, and linked to a licence to practice, for others it’s obligatory. By ensuring that their members undertake CPD, the professional bodies seek to ensure that professional standards, legislative awareness and ethical practices are maintained.

    CPD Schemes often run over the period of a year and the institutes generally provide online tools for their members to record and reflect on their CPD activities.


    Professional bodies and Institutes CPD schemes are either structured as ‘Input’ or ‘Output’ based.

    ‘Input’ based schemes list a precise number of CPD hours that individuals must achieve within a given time period. These schemes can also use different ‘currencies’ such as points, merits, units or credits, where an individual must accumulate the number required. These currencies are usually based on time i.e. 1 CPD point = 1 hour of learning.

    ‘Output’ based schemes are learner centred. They require individuals to set learning goals that align to professional competencies, or personal development objectives. These schemes also list different ways to achieve the learning goals e.g. training courses, seminars or e:learning, which enables an individual to complete their CPD through their preferred mode of learning.

    The majority of Input and Output based schemes actively encourage individuals to seek appropriate CPD activities independently.

    As a formal provider of CPD certified activities, SMI Group can provide an indication of the learning benefit gained and the typical completion. However, it is ultimately the responsibility of the delegate to evaluate their learning, and record it correctly in line with their professional body’s or employers requirements.


    Increasingly, international and emerging markets are ‘professionalising’ their workforces and looking to the UK to benchmark educational standards. The undertaking of CPD is now increasingly expected of any individual employed within today’s global marketplace.

    CPD Certificates

    We can provide a certificate for all our accredited events. To request a CPD certificate for a conference , workshop, master classes you have attended please email events@smi-online.co.uk

    Event Title


    Read More

    I would like to speak at an event

    I would like to attend an event

    I would like to sponsor/exhibit at an event


    Sign up
    Forgotten Password?

    Contact SMi GROUP LTD

    UK Office
    Opening Hours: 9.00 - 17.30 (local time)
    SMi Group Ltd, Ground Floor, India House, 45 Curlew Street, London, SE1 2ND, United Kingdom
    Tel: +44 (0) 20 7827 6000 Fax: +44 (0) 20 7827 6001
    Website: http://www.smi-online.co.uk Email: events@smi-online.co.uk
    Registered in England No: 3779287 VAT No: GB 976 2951 71

    Forgotten Password

    Please enter the email address you registered with. We will email you a new password.

    Thank you for visiting our event

    If you would like to receive further information about our events, please fill out the information below.

    By ticking above you are consenting to receive information by email from SMi.
    Full details of our privacy policy can be found here https://www.smi-online.co.uk/privacy-legals/privacy-policy/.
    Should you wish to update your contact preferences at any time you can contact us at data@smi-online.co.uk.
    Should you wish to be removed from any future mailing lists please click on the following link http://www.smi-online.co.uk/opt-out