Library
Publications
2022
- Article: MELLODDY: Cross Pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR Without Compromising Proprietary Information
- Article: A molecular assays simulator to unravel predictors hacking in goal-directed molecular generations
- Article: On the frustration to predict binding affinities from protein–ligand structures with deep neural networks
- Article: Key points to succeed in Artificial Intelligence drug discovery projects
- Article: Deep generative models for ligand-based de novo design applied to multi-parametric optimization
Blogs & Media
2023
- Blog: How AI startups are fully automating drug discovery
- Video: Dataset Upload- Makya
- Podcast: AI for new drug design
- Video: Lead optimization using the fine tuning generator in Makya
- Interview: Good morning business
- Video: Hit-to-lead through fragment growing in Makya
- Podcast: Careers in Discovery
- Interview: Iktos, AI that saves time in drug research
- Blog: Representing, predicting, and generating simple and complex peptides
2022
- Blog: Representing, predicting, and generating simple and complex peptides
- Video: re:Invent 2022
- Video: Makya overview
- Webinar recording: AI-driven retrosynthesis: Essential tool of the lab of the future
- Blog: Medi’Scope
- Video: Spaya overview
- Blog: Using AI to foster productivity in pharmaceutical research and development
- Blog: The MELLODDY project
- Blog: Insight on the role of AI in drug discovery
- Poster video: Deep generative modeling for structure-guided de novo drug design
- Video: AWS customer story
2021
Older Entries
- Video: Introduction to Iktos
- Blog: Iktos develops a technology platform for deep learning-based de novo drug development
- Blog: Can AI and automation deliver a Covid-19 antiviral while it still matters?
- Blog: Collaboration with BioExcel CoE
- Blog: AI-powered drug development against coronavirus outbreak
- Blog: Iktos, the start-up that puts AI at the service of pharmaceutical research
- Blog: Five companies using AI to fight coronavirus
Presentations
2023
Structure-based generative AI for de novo drug design
Presenter: Matthew Medcalf
Molecule generation under the constraint of synthesizability
Presenter: Brian Atwood
Makya and modern virtual hit-finding: Ultra-large libraries, scaffold-hopping, and ensuring synthesizability with Spaya
Presenter: Brian Atwood
Panel Discussion: How artificial intelligence is transforming drug discovery, design, and development
Presenter: Yann Gaston-Mathé
The power of active learning in drug discovery: How DockAI can revolutionize hit discovery
Presenter: Maud Jusot
2022
Accelerating the drug discovery process with AI-driven automation technologies: De novo design, retrosynthesis and scheduling
Presenter: Rohit Arora
Interpreting quantitative structure-activity relationship models to guide drug discovery
Presenter: Rohit Arora
Evaluating, benchmarking, and comparing computer-aided synthesis planning software tools
Presenter: Brian Atwood
Structure-guided de novo drug design using deep generative modeling
Presenter: Brian Atwood
AI for de novo drug design: Real-life applications of compound generation under synthetic constraints for drug discovery
Presenter: Quentin Perron
Synergetic drug design using AI and automation
Presenter: Sree Vadlamudi
Representing, predicting, and generating simple and complex peptides
Presenter: Brice Hoffman
How can medicine benefit from AI?: Drug Discovery
Presenter: Nicolas Do Huu
Representing, predicting, and generating simple and complex peptides
Presenter: Massina Abderrahmane
Generative Models to Novel Compounds: Multi-Parametric Optimisation and Synthetic Accessibility
Presenter: Sree Vadlamudi
2021
- 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 optimization: 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 optimization and synthetic accesability
Presenter: Sree Vadlamudi
- ACS Meeting – Fall:
Makya: AI-driven de novo drug design platform focused on multi- parametric optimization
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 optimization 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 optimization 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
2020
- 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
2019
- 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
Posters
2023
2022
2021
- 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 modeling
- 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 prostanoid GPCR receptor
- A molecular bio-assays simulator to unravel predictors hacking during optimization
- Binding affinities prediction with graph neural networks from protein-ligand structures
Older Entries
- 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