The first annual Iktos conference ‘AI for de novo drug design’  scheduled on June 8 and 9, 2021 aimed  to bring together leading scientists and researchers from industry and academia around the globe, to share their experiences, research, and perspectives about all aspects of Artificial Intelligence (AI) in drug design and retrosynthesis.

The inaugural conference was a great success with more than 650 registered attendees and over 400 actual participants, 20 presentations from invited and Iktos speakers, and 10 Tech Xchange sessions from Iktos partners.

We are pleased to launch the Iktos conference webpage where the registered users can access the recordings of the presentations and Tech Xchange sessions.  Some of the talks with industry and academia thought leaders from around the world here:

  • Dr. Marwin Segler, Senior Researcher, Team Lead, Microsoft
  • Dr. Daniel Kuhn, Associate Director, Head of AI and New Technologies, Merck KGgA
  • Dr. Darren Green, Director of Molecular Design & Senior Fellow at GlaxoSmithKline
  • Dr. Pat Walters, Senior Vice President Computation, Relay Therapeutics
  • Prof. Connor Coley, Assistant Professor, MIT
  • Dr. Shinichiro Wachi, Principal Scientist, Alkermes
  • Dr. Alpha Lee, Co-Founder & Chief Scientific Officer, PostEra
  • Dr. Yurii Moroz, Chief Executive Officer, ChemSpace

Access to the recorded sessions

Agenda

Tuesday, June 8th, 2021
Welcome remarks & introduction
Yann Gaston-Mathé, Chief Executive Officer & Co-founder – Iktos

Keynote presentation – Machine Learning around the Design-Make-Test Cycle
Marwin Segler, Senior Researcher, Team Lead – Microsoft


Combination is key –  ML/AI applications in early drug discovery and their impact
Daniel Kuhn, Head of AI and New Technologies – Merck Healthcare KGaA

Predictors Hacking During Generation
Joseph-André Turk, Data Scientist – Iktos / Philippe Gendreau, Data Scientist – Iktos

Spaya workshop
Learn more about Spaya, the Iktos AI-based retrosynthesis platform
Brian Atwood, Applications Scientist – Iktos

Makya workshop
Learn more about Makya, the Iktos AI-based solution for de novo drug design and multi-parametric optimisation
Rohit Arora, Applications Scientist – Iktos

COVID Moonshot – Open science discovery of SARS-CoV-2 Mpro inhibitors with machine learning
Alpha Lee, Chief Scientific Officer & Co-founder – PostEra

Applications of data science and AI in drug discovery – an industry outlook
Darren Green, Director of Molecular Design & Senior Fellow – GlaxoSmithKline

ARDA-API Predictor: Extending the pyMakya Generative Modeling Toolset
Shinichiro Wachi, Principal Scientist – Alkermes

Structure-guided de novo drug design using deep generative modeling, a case study
Yann Lamotte – Team Leader, Medicinal Chemist – Oncodesign  /  Brice Hoffmann – Principal Scientist, Group Leader, Computational Chemistry – Iktos

Wednesday, June 9th, 2021
Welcome remarks & introduction
Alessandro Monge – Senior Vice President, Head of US Operations and Business Development – Iktos

Generative AI, a long journey…
Quentin Perron, Chief Scientific Officer & Co-founder – Iktos

State-Of-The-Art of Generative and Synthesis Design Concepts – Industry Requirements to Reach Impact
Joerg Kurt Wegner, Associate Scientific Director, Team leader AI design team – Janssen Research & Development

Challenges and Opportunities for AI in Drug Discovery
Pat Walters, Senior Vice President Computation – Relay Therapeutics

Spaya & Makya workshop
Learn more about Spaya, the Iktos AI-based retrosynthesis platform, and Makya, the Iktos AI-based solution for de novo drug design and multi-parametric optimisation
Brian Atwood, Applications Scientist – Iktos

Retrosynthetic analysis using Chemspace chemistry
Yurii Moroz, Chief Executive Officer – ChemSpace   /   Hamza Tajmouati,    Principal Scientist, Group Leader, AI – Iktos 

Data-driven synthesis planning beyond retrosynthesis
Connor Coley – Assistant Professor, Department of Chemical Engineering – MIT

AI-driven Drug Discovery in the Cloud – An AWS Perspective
Wajahat Aziz, Global ML/HPC Research Solutions Architect – Amazon Web Services

Closing remarks
Yann Gaston-Mathé, Chief Executive Officer & Co-founder – Iktos

Tech Xchange Presentations

Discover and learn from Iktos’s partners offers in drug discovery – 10 minutes lighting talks and Q&As

  • Session 1:
    • Molport – Imants Zudans, Chief Executive Officer
    • Optibrium – Matt Segall, Chief Executive Officer
    • Qubit pharmaceuticals – Davide Sabbadin, Head of Drug Discovery and Applications presso
  • Session 2:
    • Simulation Plus – Eric Jamois, Director of Business development
    • Nanome – Steve McCloskey, Chief Executive Officer & Co-Founder
  • Session 3:
    • Key Organics – Steve Brough, Sales Manager
    • Chemaxon – Nora Lapusnyik, Partner Relationship Manager
    • Mcule – Greg Prikler, Director of BD and Solutions Engineering
  • Session 4:
    • Spirochem – Thomas Fessard, Chief Executive Officer
    • OpenEye Scientific – Varsha Jain, Application Scientist

Access to the recorded sessions