Past Events

29 November 2023, 4-5.30pm CET
Recording: https://youtu.be/hNPYAQjA6Tc

Machine Learning for Drug Discovery With Low-Data: Challenges and Opportunities
Francesca Grisoni, TU Eindhoven
https://research.tue.nl/en/persons/francesca-grisoni

Fast QM Quality Strain Energy with Neural Net Potentials
Alberto Gobbi, Independent Researcher (formerly Genentech)
https://www.linkedin.com/in/albertogobbi

24 May 2023, 4-5.30pm CEST
Recording: https://youtu.be/WiWTrtOdMd8

Protein-Ligand Binding Kinetics in Drug Design: Prediction of Kinetic Rates for Kinases
Ariane Nunes Alves, TU Berlin
https://www.unisyscat.de/people/current-group-leaders/nunes-alves-ariane

Reagent Prediction With a Transformer and Its Benefits for Reaction Product Prediction
Mikhail Andronov, SUPSI/Pfizer
https://www.ai-dd.eu/mikhail

15 February 2023, 4-5.30pm CET

Recording: https://youtu.be/uogTLxcq0Rs

Integrating Physical Modeling and Machine Learning to Enable Rational Kinase Inhibitor Polypharmacology
John Chodera, Memorial Sloan Kettering Cancer Center
https://www.choderalab.org/

Molecular Dynamics of GPCR-Gprotein complexes
Guillermo Pérez Hernández, Charite
https://biophysik.charite.de/metas/person/person/address_detail/dr_guillermo_perez_hernandez/

Recording: https://youtu.be/zA3sktlzl08

Programme

Why is it so Hard to Search Ultra-Large Chemical Libraries?
Roger Sayle, NextMove Software, Cambridge
https://www.nextmovesoftware.com/people.html

Fragmenstein: Stitching Compounds Together Like a Reanimated Corpse
Matteo Ferla, Oxford Protein Informatics Group, Department of Statistics
https://www.matteoferla.com/

Data-Driven Methods for Active Compound Design and Risk Assessment
Andrea Volkamer, Charité Berlin and Saarland University
https://volkamerlab.org/

19 October 2022, 4-5.30pm CET

No recording available

Programme

De Novo Design 2.0: Challenges and Opportunities
Nadine Schneider, Novartis
https://www.linkedin.com/in/nadine-schneider-a9930511b

Simulation and Machine Learning as Complementary Tools for Drug Design
Matteo Aldeghi, Google Research
https://www.matteoaldeghi.com/

5 May 2022, 4-5.30pm CET

Recording: https://youtu.be/SOXfT35IRI0

Programme

Everything You Wanted to Know About Alchemical Free Energy Calculations But Were Afraid to Ask
Antonia Mey, University of Edinburgh
https://www.linkedin.com/in/antonia-mey-0b4b897a

Applications and Impact of Binding Free Energy Calculations in Drug Discovery
Christina Schindler, Merck Healthcare KGaA
https://www.linkedin.com/in/christina-schindler-049628114

17 February 2022, 4-5.30pm CET

Recording: https://youtu.be/4D523G1mb38

Programme

An Introduction to Explainable Artificial Intelligence for Small Molecules
Floriane Montanari, Bayer
https://www.linkedin.com/in/floriane-montanari-3577091b

Deep Learning Methods for Chemical Reactivity
Günter Klambauer, Linz University
https://www.jku.at/institut-fuer-machine-learning/ueber-uns/team/assist-prof-mag-dr-guenter-klambauer/

25 November 2021
Recording: (not available on this occasion)

Programme

The (R)evolution of Drug Discovery - From Intuition to (Data) Science
Nikolaus Stiefl, Novartis
https://www.novartis.com/careers/postdoc-program/postdoc-research-themes/chemistry-postdoc-mentors/nikolaus-stiefl-phd

Driving Lead Optimisation With BRADSHAW
Ian Wall, GSK
https://www.linkedin.com/in/ian-wall-1b497ba

9 September 2021, 4-5.30pm CEST
Recording: https://www.youtube.com/watch?v=rfsRdfcoODs

Programme

Single-sequence structure prediction in a post-AlphaFold2 world
Mohammed AlQuraishi, Columbia University
https://systemsbiology.columbia.edu/faculty/mohammed-alquraishi
https://moalquraishi.wordpress.com/

Challenges and Opportunities for Machine Learning in Drug Discovery
Pat Walters, Relay Therapeutics
https://relaytx.com/our-team/pat-walters-ph-d/
http://practicalcheminformatics.blogspot.com/