Iktos Second Annual Conference 2022

The second annual Iktos conference ‘AI for de novo drug design’ scheduled on May 3 and 4, 2022 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 conference was a great success with more than 600 global attendees, around 20 presentations from external and Iktos speakers, and 7 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. Connor ColeyHenri Slezynger Career Development, Assistant Professor of Chemical Engineering & Assistant Professor of Electrical Engineering and Computer Science – MIT (keynote)
  • Dr. Ola Engkvist, Senior Director, Astra Zeneca
  • Dr. Abhinav Kumar, Head of Strategy and Business Development, Reaxys Chemistry Solutions, Elsevier
  • Dr. Woody Sherman, Chief Computational Scientist, Roivant
  • Mr. Maxime Langevin, Associate Scientist, Sanofi
  • Dr. John Wai, Vice President, WuXi AppTec
  • Dr. Pieter Stouten, Director Computational Technologies, Galapagos
  • Prof. Jean-Philip Piquemal, CSO at Qubit Pharmaceuticals and Professor at Sorbonne Université
  • Dr. Hideyoshi Fuji, CEO & Founder, ChemoInfo Co
  • Dr. Didier RognanDirector of the Laboratory for Therapeutic Innovation, University of Strasbourg
  • Ms. Anouk Huyghebaert, Intern at UCB

The event was moderated by Dr. Sree VadlamudiVice President, Head of Business Development EU, RoW at Iktos.




3 May

Welcome remarks & introduction

Yann Gaston-Mathé

Chief Executive Officer & Co-founder, Iktos

Keynote presentation – Predictive chemistry as an enabling tool for computer-aided molecular design

Connor Coley

Henri Slezynger Career Development, Assistant Professor, MIT

Increasing accuracy in molecular simulations: converging AI and physics-based approaches

Jean-Philip Piquemal

CSO, Quibit Pharmaceuticals and Professor at Sorbonne Université

AI for Molecular Design, Past, Present & Future

Ola Engkvistk

Senior Director, Head Molecular AI – AstraZeneca

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

Philippe Gendreau

Data Scientist, Iktos

On the frustration to predict binding affinities from protein-ligand structures with deep neural networks

Didier Rognan

Director of the Laboratory for Therapeutic Innovation – University of Strasbourg

Evaluation of retrosynthetic tools

Anouk Huyghebaert

Intern, UCB

Federated Learning in Drug Discovery

Hideyoshi Fuji

Chief Executive Officer & Founder, Chemoinfo

From Chip to Clinic: Design of a Small Molecule STING Agonist using Physics-based Simulations and AI

Woody Sherman

Chief Computational Scientist, Roivant Sciences & CEO, D2B

4 May

Welcome remarks & introduction

Alessandro Monge

Senior Vice President, Head of US Operations and Business Development, Iktos

Keynote presentation: Applications of Compound Generation under Synthetic Constraint: form hit to lead

Quentin Perron

Chief Scientific Officer & Co-founder, Iktos

Predicting the price of molecules using their synthetic pathwaysfor AI in Drug Discovery

Massina Abderrahmane

Data Scientist, Iktos

Multitask ADME models for Augmented Drug Design

Pieter Stouten

Director Computational Technologies – Galapagos

Predictive Retrosynthesis: Development, use and adoption by chemists

Abhinav Kumar

Head of Strategy and Business Development, Reaxys Chemistry Solutions – Elsevier

Exploring pitfalls of AI-driven molecular design

Maxime Langevin

CIFRE Associate Scientist, Sanofi & Ph.D. candidate, Ecole Normale Supérieure


Integrating Practical ML and QM tools to Synthesis in Medicinal Chemistry

John Wai

Vice President – WuXi AppTec

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:
    • Optibrium Matthew Segall, Chief Executive Officer
    • Oncodesign Service Business Unit Emily Fang, Deputy Director of Business Development
  • Session 2:
    • Nanome Jonathon Gast, Senior Application Scientist
  • Session 3:
    • CDD Vault Alex Clark, Research Scientist
    • Chemspeed Lieven Gevers, Workflow Architect
    • Session 4:
      • Simulations Plus Eric Jamois, Director, Key Accounts & Strategic Alliance
      • Elsevier Markus Fischer, Product Manager, Technical Integration