Tony L. @tlint.bsky.social · 04/10/2026I’ve been looking for a a new drawing program. This one might be a winner for me. #compchemreshiki.comChemical drawing, reinvented.Chemical drawing, reinvented. Draw molecules, build reaction schemes, and prepare figures with ReShiki. 030
Tony L. @tlint.bsky.social · 11/09/2026This is probably the best one yetinpreparation.substack.comOpinion: I Miss When The NIH Payline Was 40% And We All Mouth-Pipetted PhenolBy Dr. Douglas R. Waverly, Professor Emeritus of Biochemistry, Yale University 001
Tony L. @tlint.bsky.social · 09/09/2026Recently updated my side project to render in @marimo.io notebooks! The project is built on #RDKit’s feature factory. The repo on GitHub: github.com/tlint101/pha... 020
Tony L. @tlint.bsky.social · 08/09/2026Happy to say that I finally got around to trying out Marimo notebooks. It renders in the blog post. There were a few kinks, but easy once I figured it out. tlint101.github.io/practice-in-...tlint101.github.ioMarimo Testing – Practice in Code 001
Tony L. @tlint.bsky.social · 01/09/2026Finally put my thoughts down about how I use LLMs and local models. Things move fast and my workflow may change in 6 months. We’ll see. tlint101.github.io/practice-in-...tlint101.github.ioHow I use LLMs – Practice in Code 100
Tony L. @tlint.bsky.social · 30/08/2026An interesting setup and use case of LLM in a workflow to build and compare different models by Pat Walters patwalters.github.io/Let-the-Agen...patwalters.github.ioLet the Agents Do the BenchmarkingHow I benchmarked three new chemistry foundation models on two ADMET datasets without cloning a single Git repository. 100
Tony L. @tlint.bsky.social · 14/08/2026Anyone else having trouble looking up articles after the ACS redesign? #chemistry #compchem 000
Tony L. @tlint.bsky.social · 19/05/2026For the past few days, I have been trying out Druse, a native MacOS app for molecular docking and structure-based #drugdiscovery. It utilizes Metal, so you can dock multiple molecules using Apple silicon GPU. You can find the package here: github.com/Vitruves/Druse 310
Tony L. @tlint.bsky.social · 06/04/2026Nvidia's nvMolKit leverages their GPU for some RDKit functions, like clustering, generating conformations, etc github.com/NVIDIA-Digit... #Cheminformatics #RDKitgithub.comGitHub - NVIDIA-Digital-Bio/nvMolKit: A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation. - NVIDIA-Digital-Bio/nvMolKit 100
Tony L. @tlint.bsky.social · 15/02/2026There are so many things to juggle in #DrugDiscovery that it is easy to forget some things - such as binding affinity. A nice perspective by Mark A. Murcko tries to remind us otherwise. pubs.acs.org/doi/10.1021/...pubs.acs.orgThe Affinity AdvantageDrug discovery is a complex, multiparameter optimization process. I argue that a greater emphasis on optimizing binding affinity will accelerate drug discovery. Note that “optimizing” is not always sy... 100
Tony L. @tlint.bsky.social · 29/01/2026I finally got around to testing BitBIRCH. TL;DR on a set of 1,000 molecules BitBIRCH did it in 2 Secs, while Butina took 11 Secs. #cheminformatics #python tlint101.github.io/practice-in-...tlint101.github.ioPractice in Code - Testing BitBIRCH-Lean 100
Tony L. @tlint.bsky.social · 24/01/2026AI is an incredibly useful tool. But it is a tool. I use it. Millions (Billions?) of people use it. So in an age when everyone worries how AI is going to take our jobs, why would anyone, espeically a PI, outsource their job to AI? There is a lesson to this. nature.com/articles/d41586-025…nature.com 100
Tony L. @tlint.bsky.social · 07/11/2025Happy to be a recipient of the 2025 Google PhD Fellowship! I learned a lot preparing my application. I wrote about it. Hopefully it helps others or others in preparing similar applications. tlint101.github.io/practice-in-...tlint101.github.ioPractice in Code - Applying for the Google PhD Fellowship 110
Tony L. @tlint.bsky.social · 23/07/2025My first post and I would like to plug my project - pharmacophore-toolkit. I thought others in the #cheminformatics, #molecularmodeling, #drugdiscovery, or the #chemsky #compchem community would find it helpful. github.com/tlint101/pha...github.comGitHub - tlint101/pharmacophore-toolkit: Generate simple pharmacophore models from RDKitGenerate simple pharmacophore models from RDKit. Contribute to tlint101/pharmacophore-toolkit development by creating an account on GitHub. 1133
