Publications
Publications
2022
- 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 optimisation
Blogs & Media
2022
2021
Older Entries
- 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
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 modelling
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
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 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
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
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 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
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