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Chemoinformatics papers: post #495 — TG.ME

Chemoinformatics papers@chemoinfo_papes · 1K subscribers Open in TelegramOpen

t.me/chemoinfo_papes/495

June 22, 2025 648 2

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Heeey everyone, long time no see! I have created a radar of the papers that scans all sources of papers and preprints in chemoinformatics field. That could be very useful to track new approaches faster than others and it is also LLM-friendly. Check it out: https://tagirshin.com/radar/ 623·Sep 7 If you're teaching chemoinformatics or drug design, this could be of interest to you. UCL published tutorial and Jupyther notebooks on docking using SMINA. Bare minimal, but it looks like important information is present, including presentation. https://github.com/UCL/Open_Docking_Lab_Handbook 1.3K·Mar 10 Raymond lab decided to go further after GDB-17 and decided to collect GDB-20! The size is obviously too large 32 trillion structures, so they sampled subset by “GenerativeAI”. As to me, even their GDB-17 was a big crazy idea however it helped to understand how weird are randomly generated structures. But GDB-20… looks to me as an artefact of the epoch went for good… but great that this time they provide access to 12 B subset. https://chemrxiv.org/doi/full/10.26434/chemrxiv.15000288/v1 1.3K·Mar 5 Wendi Warr shared her free report from the 2025 CINF Herman Skolnik Award symposia celebrating contribution of Professor Matthias Rarey. Quite interesting reading mostly about structure-based drug design. #SBDD https://drive.google.com/file/d/1aZcHqy07mSQKaq7My-R8WVjrXD1I6YPg/view 1.5K·Jan 23 Quite a nice and helpful open source tool - the Python code for finding pockets in proteins. Intsallable via pip and GitHub. #SBDD #bioinformatics #openscience #docking GitHub https://github.com/cch1999/pocketeer Article: https://bmcbioinformatics.biomedcentral.com/articles/10.1186/1471-2105-10-168 1.6K·Nov 17

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