martin-sicho

Science, technology, computers, cheminformatics and drug discovery.

Postdoc @ &

[Computational Drug Discovery Leiden @CDDLeiden]

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: https://t.co/Y0L9pCUowv

https://t.co/p07LZ1VHbf

[Computational Drug Discovery Leiden @CDDLeiden]

The latest preprint from CDD: QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool

Comes with tutorials en more, code: https://t.co/qQn3ik2pU1

https://t.co/S0IzGi2QZ5

[Computational Drug Discovery Leiden @CDDLeiden]

The latest preprint from CDD: "AlphaFold meets de novo drug design: leveraging structural protein information in multi-target molecular generative models"

code: https://t.co/D28sXAfXvx
data: https://t.co/1qwS500FMV
https://t.co/zmP6eCEBhV

[Willem Jespers 🦔 @Willemjespers]

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 https://t.co/4NgD7KHDgO

[Jan Jensen (janhjensen.bsky.social) @janhjensen]

Now out in @jcheminf
https://t.co/rHaKsXplJ5

[martin-sicho @martin_sicho]

Wonderfully wholesome blog post by @iwatobipen :)

[pen(Taka) @iwatobipen]

Enjoyed CBI and think about open science #memo #dialy https://t.co/t4JQnd3Ohx

[martin-sicho @martin_sicho]

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

[Sergey Ovchinnikov @sokrypton]

Read all about it! All feedback is welcome. Please share when the method fails! We are actively working on improving and debugging. 😀
https://t.co/IspFG3wqDH
(10/10)

[Computational Drug Discovery Leiden @CDDLeiden]

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

[Computational Drug Discovery Leiden @CDDLeiden]

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

[Gerard JP van Westen @GJPvWesten]

@CDDLeiden at #shef2023

Good times, good science..!

[Computational Drug Discovery Leiden @CDDLeiden]

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..!

[martin-sicho @martin_sicho]

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

[Computational Drug Discovery Leiden @CDDLeiden]

The latest by our group: an application note about DrugEx. Integrated, streamlined, with API and openly available..! Fully compatible with the GenUI interface, and for download on our github: https://t.co/T9zYili6yk
#OpenAccess paper:
https://t.co/PajJOgdCTS

[Olexandr Isayev 🇺🇦🇺🇸 @olexandr]

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
https://t.co/iMrLKtd8pH

[Gerard JP van Westen @GJPvWesten]

Worth a read..

https://t.co/iSfI40j6Xc

[Computational Drug Discovery Leiden @CDDLeiden]

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: https://t.co/0QcRbxbWYZ

Cc @LeidenScienceEN @sails_Leiden @LACDR

[Cédric Bouysset @cedricbouysset]

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 ➡ https://t.co/TnCHtjcZ7s

[Journal of Cheminformatics @jcheminf]

new: "Integrating concept of pharmacophore with graph neural networks for chemical property prediction and interpretation" https://t.co/aIkfyEwKxb

[Andrew White 🐦‍⬛ @andrewwhite01]

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.
https://t.co/O2iKrrJCqb 1/7

[Patrick Walters @wpwalters]

I added 2 new, hopefully useful, notebooks to Practical Cheminformatics Tutorials, Identifying Scaffolds and Free-Wilson Analysis. https://t.co/NEii9bK6lf

[NL Times @NL_Times]

Netherlands prices increasing fastest in EU https://t.co/bpCVKgDkDS