Cole Group
@ColeGroupNCL
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We are a computational research group @UniofNewcastle led by #UKRIFLF Dr Danny Cole specialising in atomistic simulations in medicinal chemistry and biology.
Newcastle Upon Tyne, England
Joined September 2018
Very excited to have taken part in the CACHE2 hit finding challenge. Thank you so much to the organisers and well done to all the participants! We've written up some of our experiences in this blog: @ChemistryNCL @SciencesNCL
Announcing CACHE2 results! Crowdsourcing and conventional methods did as well as novel ML. Teams started from 4 fragments in the PDB. We tested their predictions and found double-digit µM hits. This is the state-of-the-art. @thesgconline @consciencemeds
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Looking to develop an independent research career in the UK? Check out the Newton International Fellowships scheme below. Do get in touch if interested in developing a project related to (classical / machine learning) force fields, or workflows for computer-aided drug discovery
The Royal Society's Newton International Fellowships are now open for applications. These fellowships are for non-UK early career scientists who wish to conduct research in the UK. Find out more, including how to apply: #RSGrants
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RT @ChemistryNCL: Yesterday, after 34+ years of excellence in teaching & research, Dr Julian Knight gave his last organic chemistry lecture…
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Want to find out what our former PhD students are up to now? Check out the @MosmedC alumni showcase below, including @rachaelpirie203's move from @ChemistryNCL to @nmsoftware
📣Our Alumni showcase page is now live! Head over to our website to find out what our students did next. Hear from our graduates about their experiences of working in industry & academia, as well as how the CDT prepared them for these next steps! 👇👇👇👇
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Thanks so much @rachaelpirie203 for coming to speak to our new cohort, I'm sure it was an inspiring session!
Today our new cohort of researchers are attending our Foundations of Science session on RRI to include talks from our Cohort 1 Alumni @rachaelpirie203 and Anju Massey-Brooker from our MoSMed Advisory Board. Looking forward to our student Fraud Squad presentations later too!
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RT @asma__feriel: Time flies when you’re doing a Flash Talk 🤷♀️! Thanks for the invitation @McAllisTom And team @ColeGroupNCL , @MatteoDe…
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RT @karmecon: I'm very pleased to announce the launch of #OpenADMET -- a new @openmsf project and part of a much larger #Avoidome initiativ…
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RT @FEWorkshop: Save the Date: We are happy to announce the dates for the Free Energy Workshop 2025! Please fill…
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RT @rsc_medchem: ����Don't miss recent #OpenAccess work from our Editor-in-Chief, @MikeJWaring and colleagues on analysing the physicochemical…
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One Chemistry Nobel Prize (so far) for the list of 2008 Cambridge electronic structure discussion group presenters! 🎉
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RT @finlayclrk: We implement all methods in the Python package RED ("conda install conda-forge::red-molsim", and p…
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Do you run molecular simulations? Check out @finlayclrk's preprint on @ChemRxiv to make sure you're not throwing away more data than you need to: #compchem
Interested in automated equilibration detection for molecular simulations? Check out our preprint and accompanying Python package, RED: Manuscript: Python package: (1/6)
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RT @ChemistryNCL: Welcome to Newcastle! It's a beautiful day for a #NCLvisit, and thank you to everyone who has dropped by to chat to our w…
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RT @cenmag: Open-source competition finds potential coronavirus drugs: The seven early stage compounds are all freely available. https://t.…
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RT @asma__feriel: Well that’s a wrap #CMS2024! After some of the nicest skyscapes I’ve seen in a while and 💡 ideas.. Coventry, you’ve been…
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Having a great time at #CMS2024! Here are @asma__feriel & Charlie Adams with their posters on de novo design of GALK1 inhibitors and electrostatic potential modelling with machine learning
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RT @joshhorton93: @CorinWagen @ColeGroupNCL Thanks for the shout out! As @ColeGroupNCL points out you can now use AIMNet2 with #BespokeFit…
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Thanks for the shout out, will take a look at this paper 👀In terms of NNPs, #BespokeFit is linked up to MolSSI's QCEngine, so can generate reference data with ANI and (since publication) AIMNet2 and MACE-OFF. Should help make these fast enough to be routine!
Worth noting that @joshhorton93 @ColeGroupNCL @jchodera @davidlmobley &c have an open-source Python package for doing this within the OpenForcefield ecosystem (. It will probably be pretty powerful to integrate these tools with next-gen NNPs...
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RT @consciencemeds: 🎉 Results of CACHE Challenge #2 are out! Five top-scoring teams from around the 🌍 used #AI, #CitizenScience, and #OpenS…
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