• Discovery of Novel Inhibitors of PIM-1 Kinase Enabled by Generative AI
• Fragment growing with reaction prediction for hit discovery
• Navigating the chemical space using structure-based guided generative modelling
• Creation of a Scaffold Hopping Database
• Virtual Screening of Large Scale Libraries Guided with Docking and Deep Learning
• Comparison between homology-based and experimentally determined structures on prostanoidGPCR receptor
• A Molecular Bio-Assays Simulator to Unravel Predictors Hacking during Optimisation
• Binding Affinities Prediction with Graph Neural Networks from Protein-Ligand Structures
• Poster video: Discovery of Novel Inhibitors of PIM-1 Kinase Enabled by Generative AI

• Decomposing SMILES into words: a molecular embedding
• Deep Learning for de novo Drug Design applied to Lead Optimization
• Unleashing the potential of natural products libraries by synthetically constrained AI-driven enumeration
• Integrating data-driven computer-aided synthetic planning with AI-based generative drug design
• Deep Learning for Ligand-based De Novo Design in Lead Optimization: A Real-Life Case Study

• SMR:

The reality of Artificial Intelligence in drug discovery

Presenter: Quentin Perron

• Spaya Webinar:

AI-Enhanced Retrosynthesis webinar: Spaya for Chemists

Presenters: Quentin Perron, Brian Atwood

• 3rd AI-ML in Drug Discovery and Development :

Generative Models and Multi-parametric optimisation: Drug Discovery in the Context of de novo drug design, AI and ML

Presenter: Sree Vadlamudi

• COMP Together Virtual Meeting:

High-Throughput Retrosynthesis: Constraining Molecular Generators to Realistically Synthesizable Molecules

Presenter: Brian Atwood

• Drug Discovery Chemistry 2021:

Artificial Intelligence- Drug Discovery

Presenter: Quentin Perron

• NIH Virtual Workshop on Reaction Informatics:

Spaya API for High-throughput Retrosynthesis: Constraining Molecular Generators to Synthesisable Molecules

Presenter: Brian Atwood

• Iktos conference – AI for de novo drug design:

Predictors Hacking During Generation

Presenters: Joseph-André Turk, Philippe Gendreau

• Iktos conference – AI for de novo drug design:

Spaya workshop

Presenter: Brian Atwood

• Iktos conference – AI for de novo drug design:

Makya workshop

Presenter: Rohit Arora

• Iktos conference – AI for de novo drug design:

Structure-guided de novo drug design using deep generative modeling, a case study

Presenter: Brice Hoffmann

• Iktos conference – AI for de novo drug design:

Generative AI, a long journey…

Presenter: Quentin Perron

• Iktos conference – AI for de novo drug design:

Retrosynthetic analysis using Chemspace chemistry

Presenter: Hamza Tajmouati

• APAC Digi-Tech Pharma Webinar Series 2021:

Deep Generative Models, Multi-Parametric Optimisation and Synthetic Accesability

Presenter: Sree Vadlamudi

• ACS Meeting – Fall:

Makya: AI-driven de novo Drug Design Platform Focused on Multi- Parametric Optimisation

Presenter: Rohit Arora

• ACS Meeting – Fall:

Spaya and the spaya API: AI enhanced retrosynthesis planning

Presenter: Brian Atwood

• EFMC-ISMC 2021 – XXVI EFMC International Symposium on Medicinal Chemistry:

Fragment growing with reaction prediction for hit discovery

Presenter: Quentin Perron

• Congrès GGMM (Groupe de Graphisme et de Modélisation Moléculaire) – SFCI (Société Française de Chemoinformatique) 2021:

Structure-guided de novo drug design using deep generative modeling, a case study

Presenter: Brice Hoffmann

• Congrès GGMM (Groupe de Graphisme et de Modélisation Moléculaire) – SFCI (Société Française de Chemoinformatique) 2021:

Understanding Structure-Activity Relationship With Interpretability Methods for Molecular Activity and Chemical Property Prediction

Presenter: Joseph-André Turk

• Discovery series UK – Oxford Global:

Multi-parametric Optimisation and Synthetic Accesability: Generative Models to Novel Compounds

Presenter: Sree Vadlamudi

• Discovery series UK – Oxford Global:

Collaboration In Drug Design – Technologies And AI Applied To Drug Design

Presenter: Sree Vadlamudi

• SLAS 2021: AI-Powered Drug Discovery Symposium:

Generative AI: Application to drug discovery

Presenter: Sree Vadlamudi

• SLAS 2021: AI-Powered Drug Discovery Symposium:

Collaborations In Drug Design – AI Platform Technogies Applied To Drug Design

Presenter: Sree Vadlamudi

• 4th AI in Pharma Summit:

Generative Models to Novel Compounds: Multi-Parametric Optimisation and Synthetic Accessibility

Presenter: Sree Vadlamudi

• Discovery Chemistry – Oxford Global:

Generative AI For De Novo Drug Design: A Look Back And A Look Forward, Lessons Learned And Prospects For The Future

Presenter: Quentin Perron

• Proventa – Biology & Medicinal Chemistry Strategy Meeting:

AI in Drug Discovery- Roundtable discussion

Presenters: Yann Gaston-Mathé, Alessandro Monge

• Spaya Webinar:

AI for Retrosynthesis- Spaya

Presenters: Quentin Perron, Hamza Tajmouati

• International Conference on Innovative Solutions: Cancer, Aging & Genetic diseases:

AI for novel drug design – perspective and case studies

Presenter: Yann Gaston Mathé

• Makya Webinar:

Everything you ever wanted to know about generative modeling… but were afraid to ask

Presenter: Quentin Perron

• Drug Discovery Chemistry 2019:

Deep learning for ligand-based de novo design in lead optimization: a real life case study

Presenter: Yann Gaston-Mathé

• Merck Seminar:

AI approaches to NCE de novo drug design & synthesis planning

Presenter: Quentin Perron

• Pharma AI Summit:

Introduction to AI applied to chemistry

Presenters: Philippe Gendreau, Adam Skiredj