@macinchem.bsky.social
📤 610
đź“Ą 224
đź“ť 112
Chemfp 5.0 released
macinchem.org/2025/09/25/c...
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chemfp 5.0 released – Macs in Chemistry
https://macinchem.org/2025/09/25/chemfp-5-0-released/#google_vignette
about 19 hours ago
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Now this is interesting! Apple does protein structure prediction.
macinchem.org/2025/09/24/s...
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SimpleFold: Folding Proteins is Simpler than You Think – Macs in Chemistry
https://macinchem.org/2025/09/24/simplefold-folding-proteins-is-simpler-than-you-think/
1 day ago
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Often quoted but worth repeating. What is AI? If it is written in python it is machine learning. If it is written PowerPoint it is AI.
4 days ago
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At the AI in chemistry conference in Cambridge.
#AIChem25
. Workshop to start the conference.
4 days ago
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The ChEMBL team is providing a free “Drug Design” webinar
chembl.blogspot.com/2025/09/make...
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Make the most of the ChEMBL interface with our newest webinar!
Before starting a new drug discovery project, it’s useful to compile existing data on compounds and targets of interest. Open access bioacti...
https://chembl.blogspot.com/2025/09/make-most-of-chembl-interface-with-our.html
6 days ago
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MOE from Chemical Computing Group does not run under Tahoe
macinchem.org/2025/09/19/m...
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MOE does not launch under MacOS 26 Tahoe – Macs in Chemistry
https://macinchem.org/2025/09/19/moe-does-not-launch-under-macos-26-tahoe/
7 days ago
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Issues with XQuartz under macOS Tahoe.
macinchem.org/2025/09/18/x...
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XQuartz and macOS Tahoe – Macs in Chemistry
https://macinchem.org/2025/09/18/xquartz-and-macos-tahoe/
8 days ago
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jonswain.github.io/ai/cheminfor...
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Chemprop-RF: A Hybrid Approach to Chemical Property Prediction
Can we combine d-MPNNs and Random Forests to outperform each of them individually?
https://jonswain.github.io/ai/cheminformatics/data%20science/machine%20learning/2025/09/12/chemprop-rf.html
13 days ago
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nvMolKit: a core set of GPU-accelerated RDKit functions – Macs in Chemistry
macinchem.org/2025/09/11/n...
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nvMolKit: a core set of GPU-accelerated RDKit functions – Macs in Chemistry
https://macinchem.org/2025/09/11/nvmolkit-a-core-set-of-gpu-accelerated-rdkit-functions/
15 days ago
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KNIME in cheminformatics
macinchem.org/2025/08/25/k...
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KNIME in cheminformatics – Macs in Chemistry
https://macinchem.org/2025/08/25/knime-in-cheminformatics/
about 1 month ago
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reposted by
RSC-CICAG
about 1 month ago
Our Gem in Widnes: The Catalyst Science Discovery Centre & Museum Contribution from Dr. David Nellist, Trustee at Middlewich Heritage Trust and Chair of Winsford History Society. Read the full piece in the Distillate:
www.rsccicag.org/index_htm_fi...
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reposted by
Oxford Biochemistry
about 1 month ago
Read the full story here: 📣Breakthrough discovery reveals new gene linked to chronic pain ➡️
bit.ly/202508_newst...
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reposted by
RSC-CICAG
about 1 month ago
⏳ There is still time to register for the 8th Artificial Intelligence in Chemistry Symposium:
www.eventsforce.net/hg3/frontend...
📅 22nd – 24th September 2025 🕛 12:00 PM - 06:00 PM, BST 🏙️ Churchill College, Cambridge
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reposted by
Andreas Bender
about 1 month ago
*** Cambridge Cheminformatics Meeting *** 3 Sep 2025, Hybrid Mode! Free/open to all - join us and circulate further! Registration via
c-inf.net
Generously hosted again by the
@ccdc.cam.ac.uk
and live on Zoom Please join, circulate & hope to see you there! Andreas
@macinchem.bsky.social
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Need access to 20,000 gpu machine?
macinchem.org/2025/08/18/i...
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Isambard-AI and Dawn AIRR supercomputers: Rapid Access route – Macs in Chemistry
https://macinchem.org/2025/08/18/isambard-ai-and-dawn-airr-supercomputers-rapid-access-route/
about 1 month ago
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A couple of free AI meetings in Cambridge UK next month
macinchem.org/2025/08/18/a...
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AI meetings in Cambridge – Macs in Chemistry
https://macinchem.org/2025/08/18/ai-meetings-in-cambridge/
about 1 month ago
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ORCA Python interface
macinchem.org/2025/08/16/o...
#compchem
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ORCA Python Interface – Macs in Chemistry
https://macinchem.org/2025/08/16/orca-python-interface/
about 1 month ago
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reposted by
Noel O'Boyle
about 2 months ago
#cheminformatics
#chembl
#surechembl
#chemjobs
#chempostdocs
add a skeleton here at some point
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reposted by
Alchemy
about 2 months ago
🚨 Reminder: The Frontier Fund is open! We’ve got £2.5M available to support bold, high-impact ideas at the intersection of AI and Chemistry! 🗓️ Deadline: 12th September 💬 Drop-in sessions available - bring your questions and ideas 🔗
buff.ly/CK9fwP3
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A Vortex script to select random clusters.
macinchem.org/2025/07/18/s...
#cheminformatics
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Selecting random clusters from a large dataset in Vortex – Macs in Chemistry
https://macinchem.org/2025/07/18/selecting-random-clusters-from-a-large-dataset-in-vortex/
2 months ago
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An AppleScript to submit structures drawn in ChemDraw to Boltz for docking. A first draft.
macinchem.org/2025/07/11/u...
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Using ChemDraw as input for Boltz docking – Macs in Chemistry
https://macinchem.org/2025/07/11/using-chemdraw-as-input-for-boltz-docking/
3 months ago
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reposted by
Alchemy
3 months ago
🚨 Join our upcoming webinar - 23 July, 14:00 -15:00 Diving into automation + robotics in chemistry 🤖 Speakers: >_Prof. Jason Hein - Real-Time Data & Modular Robotics >_Sriram Vijayakrishnan - Autonomous Mobile Robots in Exploratory Synthetic Chemistry 🎙️Live Q&A. Register now➡️ :
buff.ly/NPMQOtN
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Last day for bursary applications for the 8th RSC CICAG/BMCS AI in Chemistry meeting.
www.rscbmcs.org/events/aiche...
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8th AI in Chemistry - RSC BMCS
We organise international conferences that ensure the cross fertilisation of ideas amongst experts in our field
https://www.rscbmcs.org/events/aichem8/
3 months ago
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The CCL mailing list is closing down, Jan Labanowski ran this service for decades, thanks you Jan.
macinchem.org/2025/07/10/c...
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CCL closure – Macs in Chemistry
https://macinchem.org/2025/07/10/ccl-closure/
3 months ago
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Still time to apply for bursaries for the 8th Artificial Intelligence in Chemistry Symposium.
www.rscbmcs.org/events/aiche...
(Closing date 11th July 2025) An absolutely fabulous meeting that is great for early career scientists.
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8th AI in Chemistry - RSC BMCS
We organise international conferences that ensure the cross fertilisation of ideas amongst experts in our field
https://www.rscbmcs.org/events/aichem8/
3 months ago
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reposted by
Nathan Brown
3 months ago
🚀 Join us for the 8th AI in Chemistry event! 📅 22–24 Sept 2025 | Churchill College, Cambridge + virtual 🎤 15 speakers | 🧪 47 posters | 👥 100+ delegates ✨ Space still open for exhibitors & attendees! 💡 Pre-meeting workshop with Pat Walters & Andrea Volkamer! 👉
lnkd.in/d89JiRQt
#AIChem25
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LinkedIn
This link will take you to a page that’s not on LinkedIn
https://lnkd.in/d89JiRQt
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reposted by
Marcel M
3 months ago
After years of development and preparatory works which you might have seen on this profile, a major milestone is achieved: g-xTB marks not just an evolution, but a revolution in the capabilities of semiempirical quantum chemistry. Convince yourself! A thread. đź”—
chemrxiv.org/engage/chemr...
#compchem
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g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure Method For the Elements H to Lr (Z=1–103)
We present g-xTB, a next-generation semi-empirical electronic structure method derived from tight-binding (TB) approximations to Kohn–Sham density functional theory (KS-DFT). Designed to bridge the ga...
https://chemrxiv.org/engage/chemrxiv/article-details/685434533ba0887c335fc974
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Royal Society of Chemistry grants
macinchem.org/2025/06/24/r...
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Royal Society of Chemistry grants – Macs in Chemistry
https://macinchem.org/2025/06/24/royal-society-of-chemistry-grants/
3 months ago
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Boltz on Apple Silicon
macinchem.org/2025/06/17/b...
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Boltz on Apple Silicon – Macs in Chemistry
https://macinchem.org/2025/06/17/boltz-on-apple-silicon/
3 months ago
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reposted by
Nathan Brown
4 months ago
🚀 Healx is launching a new blog series on practical, open-source workflows for drug discovery! First up: a KNIME + ChEMBL pipeline to explore compound-target interactions. Big thanks to
#RDKit
, ChEMBL, UniChem & KNIME! 🧪 Read more:
medium.com/low-code-for...
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Unveiling Biological Targets with KNIME
A Hands-On Workflow Powered by ChEMBL Data
https://medium.com/low-code-for-advanced-data-science/unveiling-biological-targets-with-knime-96562922aeb1
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Interesting news.
www.linkedin.com/posts/lcc-te...
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We’re proud to share that LCC is now part of the XtalPi Inc. | LCC Technologies Ltd
We’re proud to share that LCC is now part of the XtalPi Inc. family, a global leader in life sciences and new materials R&D powered by quantum physics, AI, and robotics. This exciting next chapte...
https://www.linkedin.com/posts/lcc-technologies-ltd_newchapter-acquisition-innovation-activity-7339197956232757248-6lbO?utm_source=share&utm_medium=member_desktop&rcm=ACoAAABKuHcBlgVgxM8Ecq2ObjOONkEW89DYAAs
3 months ago
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reposted by
Digital Discovery
4 months ago
Digital Discovery is proud to sponsor a poster prize at the 8th Artificial Intelligence in Chemistry Symposium of @rsc-cicag.bsky.social and @rscbmcs.bsky.social. This year's meeting runs 22-24 September 2025 in Cambridge, UK. Find out more and register here:
www.rscbmcs.org/even...
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Q-Chem 6.3 released
macinchem.org/2025/06/10/q...
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Q-Chem 6.3 released – Macs in Chemistry
https://macinchem.org/2025/06/10/q-chem-6-3-released/
4 months ago
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Just wanted to highlight New approaches to the treatment of Parkinsons' conference. Awesome lineup of speakers.
#BMCSPARKINSONS2025
www.cambridgemedchemconsulting.com/news/index_f...
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New approaches to the treatment of Parkinson’s | News | Cambridge MedChem Consulting
https://www.cambridgemedchemconsulting.com/news/index_files/493ba583ffb0ec070bb5caf6d7fa9bff-578.html
4 months ago
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WWDC25 is tomorrow
macinchem.org/2025/06/08/a...
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Apple WWDC 2025 – Macs in Chemistry
https://macinchem.org/2025/06/08/apple-wwdc-2025/
4 months ago
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A reader asked how to remove the colouring from a column in Vortex, so I've updated the post.
macinchem.org/2025/05/18/v...
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Vortex script to change display of workspace – Macs in Chemistry
https://macinchem.org/2025/05/18/vortex-script-to-change-display-of-workspace/
4 months ago
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Latest publication, awesome group to work with.
pubs.acs.org/doi/10.1021/...
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Design and Mechanistic Analysis of a Potent Bivalent Inhibitor of Transthyretin Amyloid Fibrillogenesis
Transthyretin amyloidosis (ATTR) is a systemic disease that primarily affects the heart and the peripheral nervous system. Despite available therapeutic options, advanced ATTR amyloidosis still presen...
https://pubs.acs.org/doi/10.1021/acs.jmedchem.5c00430
4 months ago
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Opem Molecules 2025
macinchem.org/2025/05/25/o...
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Open Molecules 2025 (OMol25) – Macs in Chemistry
https://macinchem.org/2025/05/25/open-molecules-2025-omol25/
4 months ago
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reposted by
Markus Sitzmann
4 months ago
Mike Lynch Award 2025: Professor Val Gillet
csa-trust.org/2025/05/23/m...
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Mike Lynch Award 2025: Professor Val Gillet
In recognition of her pioneering research in chemical structure analysis, visionary educational leadership, and enduring dedication to advancing scientific collaboration, Professor Val Gillet has b…
https://csa-trust.org/2025/05/23/mike-lynch-award-2025-prof-val-gillet/
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ChemDoodle Web Components updated
macinchem.org/2025/05/20/c...
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ChemDoodle Web Components v11 is Available – Macs in Chemistry
https://macinchem.org/2025/05/20/chemdoodle-web-components-v11-is-available/
4 months ago
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Vortex script to change display
macinchem.org/2025/05/18/v...
#cheminformatics
#vortex
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Vortex script to change display of workspace – Macs in Chemistry
https://macinchem.org/2025/05/18/vortex-script-to-change-display-of-workspace/
4 months ago
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reposted by
Greg Landrum
4 months ago
The new
#RDKit
blog posts demonstrates how to work with your own fingerprints in the PostgreSQL cartridge.
greglandrum.github.io/rdkit-blog/p...
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Using custom fingerprints in PostgreSQL – RDKit blog
Going beyond the cartridge’s built-in fingerprints
https://greglandrum.github.io/rdkit-blog/posts/2025-05-17-custom-fingerprints-in-postgresql.html
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reposted by
Chemical Biology Services
4 months ago
In collaboration with Dr Daniel Lowe, we are delighted to announce that the new home of the OPSIN web service is at EMBL-EBI. This well-known service converts systematic IUPAC names to structure. Read more on our post:
chembl.blogspot.com/2025/05/opsi...
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OPSIN's new home is at EMBL-EBI
We are delighted to announce that the OPSIN web app has become a member of the Chemical Biology Services here at EMBL-EBI and can be acces...
https://chembl.blogspot.com/2025/05/opsins-new-home-is-at-embl-ebi.html?m=1
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AMS2025 released
macinchem.org/2025/05/16/a...
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AMS2025 released – Macs in Chemistry
https://macinchem.org/2025/05/16/ams2025-released/
4 months ago
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We now have a number of confirmed speakers for the New approaches to the treatment of Parkinsons' meeting (Wednesday, 12th November, 2025) , with a couple more just waiting confirmation. Registration is now open
www.rscbmcs.org/events/parki...
www.rscbmcs.org/wp-content/u...
#BMCSPARKINSONS2025
5 months ago
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A comprehensive article on reaction prediction.
macinchem.org/2025/05/05/r...
#cheminformatics
.
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Reaction prediction – Macs in Chemistry
https://macinchem.org/2025/05/05/reaction-prediction/
5 months ago
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The patent database SureChEMBL has been updated
macinchem.org/2025/05/04/s...
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SureChEMBl update – Macs in Chemistry
https://macinchem.org/2025/05/04/surechembl-update/
5 months ago
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reposted by
Barbara Zdrazil
5 months ago
In this review we are thoroughly discussing pros&cons and applications of different NLP/ AI methods for drug discovery….hoping it’s of use!
add a skeleton here at some point
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reposted by
FutureHouse
5 months ago
Today, FutureHouse is launching the FutureHouse Platform, bringing the first-ever superintelligent scientific AI agents to scientists everywhere via a web interface and API. The Platform is launching with four agents, each with their own specialization:
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AmberTools 25 released
macinchem.org/2025/05/01/a...
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AmberToolsd25 released – Macs in Chemistry
https://macinchem.org/2025/05/01/ambertoolsd25-released/
5 months ago
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