martin-sicho

Another fresh preprint: "Generate What You Can Make: Achieving in-house synthesizability with readily available resources in de novo drug design" ...with chemical and biological follow up... Data and code online as always: github.com/AlanHassen/led… chemrxiv.org/engage/chemrxi…

The latest preprint from CDD: QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool Comes with tutorials en more, code: github.com/CDDLeiden/QSPR… chemrxiv.org/engage/chemrxi…

The latest preprint from CDD: "AlphaFold meets de novo drug design: leveraging structural protein information in multi-target molecular generative models" code: github.com/CDDLeiden/PCMol data: zenodo.org/records/106712… chemrxiv.org/engage/chemrxi…

I am looking for an excellent postdoc candidate to work with me on the forefront of AI and physics based methods in early stage drug discovery. More information can be found on the university website: Postdoc AI and physics based drug discovery universiteitleiden.nl/vacatures/2024…

Now out in @jcheminf doi.org/10.1186/s13321…

Wonderfully wholesome blog post by @iwatobipen :)

A very interesting method for predicting ligand binding sites with AlphaFold.

And now… traditional CDD BBQ at the beach..!

Happening today, our MSc student symposium. Lot's of fun and good discussion.

@CDDLeiden at #shef2023 Good times, good science..!

The first Leiden / Prague Symposium on Cheminformatics was a great succes! Next year we come to Prague! CC @martin_sicho , @svozil , @DavidAraripe , @sohvi_luukkonen , @m_gorostiola , @GJPvWesten , et al..!

First results of my collaboration with @CDDLeiden! Thanks for having me as a postdoc :) Looking forward to the next one!

Woo-hoo, we just published a perspective in @J_A_C_S discussing generative models as an emerging paradigm in chemical sciences. Diffusion models, RL, GA, GANs, and all the #AI goodness for #compchem and molecular design pubs.acs.org/doi/10.1021/ja…

Worth a read.. simonwillison.net/2023/May/4/no-…

The latest by @sohvi_luukkonen and Helle. How can we incorporate the often conflicting objectives required for a successful drug in de novo design? A review: sciencedirect.com/science/articl… Cc @LeidenScienceEN @sails_Leiden @LACDR

New mols2grid update v1.1.0 🎅 It includes three predefined callbacks: `info` (see image), `show_3d`, and `external_link`, but also a bugfix for searching text containing dashes (and other characters), and more! Changelog ➡ github.com/cbouy/mols2gri…

new: "Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation" jcheminf.biomedcentral.com/articles/10.11…

New preprint jointly with @glenhocky's group and mine: "Do large language models know chemistry?" We find mostly yes, with accuracy ~70% across range of tasks like DFT calculations to colligative properties. chemrxiv.org/engage/chemrxi… 1/7

I added 2 new, hopefully useful, notebooks to Practical Cheminformatics Tutorials, Identifying Scaffolds and Free-Wilson Analysis. github.com/PatWalters/pra…

Netherlands prices increasing fastest in EU dlvr.it/SVjJJW