@afranceschem.bsky.social @afranceschem.bsky.social 🧪⚡️☀️⏰️ Photochemistry and chemical dynamics. Chemist at University of Valencia #Photochemistry #ExcitedStates #MolecularDynamics
Avogadro Project @avogadro.cc Advanced molecule editor and visualizer
Building the next generation of molecular and materials visualization and editing tools
https://avogadro.cc/
https://discuss.avogadro.cc/
Anne Carpenter @drannecarpenter.bsky.social Dedicated to drug discovery, enthralled by science. 5 kids. She. SAB Recursion. Founder SyzOnc. Lab at Broad Institute. Opinions my own.
Derek Lowe @dereklowe.bsky.social Medicinal chemist / chemical biologist, author of “In the Pipeline” at http://science.org/blogs/pipeline. derekb.lowe@gmail.com and on Signal at Dblowe.18
All opinions are mine; I don’t speak for my employer in any way.
RDKit: Open source cheminformatics @rdkit.bsky.social https://www.rdkit.org
https://github.com/rdkit/rdkit
Shantanu Singh @shantanu-singh.cc computation biology, drug discovery, computer vision, microscopy, statistics, machine learning, all happening at https://carpenter-singh-lab.broadinstitute.org/
Jess Ewald @ewaldlab.org Computational biologist using omics data (imaging, gene expression) to investigate the impacts of environmental contaminants on biological systems
Group Leader @EMBL-EBI (www.ewaldlab.org)
Willi @willigo09.bsky.social Working on #SelfDrivingLabs at the Acceleration Consortium @ UofT. Former employee at dsm-firmenich working on self-driving labs for food applications. Interested in systems biology, microbial communities, ML/AI, software development, product management.
Karen Weber @kacweber.bsky.social 
@koji-oda.bsky.social @koji-oda.bsky.social Computational Drug Discovery and Design, SBDD, LBDD, ML
Miles Gander @milesgander.bsky.social Head of Large Libraries @ http://Cradle.Bio - Engineering better proteins, faster. SynBio+AI/ML - Synthetic biologist and Seattle sports fan.
https://www.linkedin.com/in/mileswgander
Mark Basham @markbasham.bsky.social Science Director for AI at #RosalindFranklinInstitute creator of the #LegoBeamline and #DiamondTheGame. #SoftwareSustainabilityInstitute and #InstituteOfPhysics Fellow. #Dad he/him
John Gardner @jla-gardner.bsky.social ML for Potential Energy Surfaces
PhD student at Oxford
Former Microsoft AI4Science Intern
Acellera @acellera.com AI-Driven Drug Engineering: Building a discovery factory.
www.acellera.com
Quico Sabanés @qsabanes.bsky.social In a love-hate relationship with free energy calculations. In a love-love relationship with cats
CompChem @acellera.com
Pavan Behara @pavanbehara.bsky.social Computational chemist, doing CADD @ UCI's Center for Neurotherapeutics. Former chemical engineer turned drug hunter. Buffalonian at heart! Go Bills!!! 🏈
💊🧠💻🧬🧪
#తెలుగోడు
Disclaimer: Views expressed are my own, not those of my employer or affiliates.
Serge Parel @spparel.bsky.social Cheminformatics • Research IT • Data Science - All opinions are strictly my own ! 
Patrick A. Robertson @ghettsmart.bsky.social Assistant Professor of Physical Chemistry. I blow up molecules with lasers in the vain hope that I might one day learn about their structure before they blew up. Washed-up MTG dream chaser. He/Him
www.nurd.org.uk
Sukrit Singh @sukritsingh92.bsky.social Biophysicist｜Damon Runyon QB & NCI Early Stage K99/R00 Fellow at MSKCC w/ @jchodera.bsky.social | @foldingathome.org | PhD with @drgregbowman.bsky.social | Variant Effects, Protein dynamics, Dogs, Games 🇮🇳🇸🇬🇺🇸
My website: https://sukritsingh.github.io
Pablo Arantes @pabloarantes.bsky.social #compchem Research Scientist at Vita Nova Institute- Work interests mostly related to the simulation of biomolecular systems - Lead developer of the Making It Rain, Cloud-Bind and ParametrizANI projects.
https://pablo-arantes.github.io/
Thomas Coudrat @tomsilico.bsky.social Computational chemistry and AI for drug design in biotech #compchem | CSIRO, Melbourne AU
Rafael Lameiro @rflameiro.bsky.social 🇧🇷 Using Python and Machine Learning in Chemoinformatics research for Medicinal/Biological Chemistry. Fascinated by plants and the human brain.
Asma Feriel Khoualdi @asmaferiel.bsky.social PhD @ColeGroupNCL.bsky.social Drug Design EPSRC-MoSMed CDT + collab @openSciSaudi + Artist alum: @mcgillu @UMontreal 🇯🇴 🇩🇿 🇸🇦 🇨🇦 🇬🇧 website 👉 asmaferiel000.github.io/AsmaFeriel.git…
Maryam Kosar @maryamk.bsky.social PhD, Computational Chemistry | Cheminformatics | CADD | She/Her | 🇨🇦
LinkedIn: https://ca.linkedin.com/in/maryam-kosar-b490368b
Gautam @gautammalik.bsky.social Research Assistant at University of Cambridge | Exploring deep learning in biology with big dreams of using AI to make drug discovery a little less complicated!🧬🖥️
@macinchem.bsky.social @macinchem.bsky.social 
Martin Elstner @martin.elstner.dev AI and ML engineering. Search and recommendation. Founder of Elstner Analytics. Helping companies solve their data issues
https://elstner.dev
Jennifer Lin @jhylin.bsky.social Enthusiast in using Python for drug data. Occasionally uses R. Used to be a pharmacist and happened to have a comp/med chem PhD.
Miranda-Quintana group @groupquintana.bsky.social RamO(N) Miranda Quintana
Theoretical and Computational chemistry
https://quintana.chem.ufl.edu/
#chemsky #compchemsky
Janus Juul Eriksen @januseriksen.bsky.social Assoc. prof. in #compchem at DTU (🇩🇰) -- Previously: Bristol Uni (🇬🇧) & Uni Mainz (🇩🇪). Member of @theyoungacademydk.bsky.social (🇩🇰, 2022-27).
Florian Huber @me-datapoint.bsky.social Professor for data science at HSD, @zdd-hsd.bsky.social
| ML fan & critic | current research mostly #datascience, #machinelearning, #cheminformatics #dataviz #nlp | ✨ #openscience #openaccess #rse | living data point 🚲
Daniel Álvarez Salmoral @alvarezsalmoral.bsky.social PhD Candidate at @NKI_nl in Structural Bioinformatics - Cancer Research | Perrakis lab |
Interest in AI | Computational Biology, Statistics, Protein Prediction & Design 🖥️🧬
AlphaBridge web server: https://alpha-bridge.eu/
Paulo Martel @curvedglass.bsky.social Science, music, photography, computers, VR and more...
Interested in biomolecular simulation, modelling, protein structure, drug design and AI.
Dr Javier Sánchez Utgés @javierutges.bsky.social Postdoctoral Research Assistant in the @gjbarton.bsky.social Group at University of Dundee
Ligand site prediction benchmark: tinyurl.com/Utges-LBS
Fragment screening sites: tinyurl.com/Utges-FRAGSYS
Ankyrin repeats: tinyurl.com/Utges-ANKS
Layla @laylagerami.bsky.social 
Markus Sitzmann @markussitzmann.bsky.social #scientist #cheminformatics #datascience #patents #FIZKarlsruhe
Ankur Parikh @ankur-parikh.bsky.social Staff Research Scientist at Google DeepMind. ML for Biology and Chemistry (Previously NLP). Former adjunct assistant prof at NYU.
All opinions my own.
https://scholar.google.com/citations?user=bRpjhycAAAAJ&hl=en&oi=ao
Nil Adell Mill @niladm.bsky.social Co-Founder @ Decycle Bio
Engineering biology to catalyze the unnatural
Pat Walters @wpwalters.bsky.social Cheminformatics, ML, Drug Discovery
Arushi @arushigkmajha.bsky.social Scientist 💭💻🧠 AI/ML+MedChem PhD @ University of Cambridge • Director @ Women in Machine Learning • she/godless/non-mum 🧚♀️ • dc/dvij/brit 💩• sentient welfare, near+longterm 🖤
Morgan Thomas @morganthomas.bsky.social Cheminformatics | Machine learning | Generative AI
Postdoc Computational Sciences, UPF, Barcelona
Jackson Burns @fastprop.bsky.social Researcher- R Bharath Ramsundar @rbhar90.bsky.social Founder and CEO of Deep Forest Sciences. Lead Developer of DeepChem. AI for Science Researcher.
Manas Mahale @manasmahale.bsky.social Cheminformatics | manasmahale.in
Anika Liu @anikaliu.bsky.social CompBio/Data Science in Drug Discovery 🤓
• CompBio @Boehringer Ingelheim
• Cambridge PhD & Heidelberg BSc/MSc
• Also: 🪴🗺🚲🍜
Benoit Baillif @bbaillif.bsky.social Computational chemistry and machine learning
Yazan J. Meqbil @yazmeq.bsky.social Molecular Pharmacologist automating the intersections of HTS, computational modeling, and molecular pharmacology | Pasadena, CA
CCDC Cambridge @ccdc.cam.ac.uk The CCDC is a non-profit, charitable institution focused on the advancement & promotion of chemistry & crystallography.
Website: https://www.ccdc.cam.ac.uk/
Daniel Ukaegbu @darniee.bsky.social PhD student in computational toxicology @johnshopkins.bsky.social
Lukas Friedrich @lukfri.bsky.social Applying AI in drug discovery.
Working at Merck Healthcare KGaA (Germany)
Lexin Chen @lexinc.bsky.social building tools to accelerate drug discovery.
🔗 https://lexin-chen.github.io/
Christopher Southan @cdsouthan.bsky.social Joining the dots between chemistry and biology (full profile on LinkedIN) 
Maarten Dobbelaere @maartendobbelaere.bsky.social Cheminformatics, AI in Chemistry
Postdoc @EPFL @FWOVlaanderen 🇧🇪 🇨🇭 • Connecting machine learning and chemical engineering for intelligent chemical processes
mrodobbe.github.io
Adit Shah @aditshah.bsky.social ML for Science 💻🧬| Research Engineer @ Cradle Health | EECS @ UC Berkeley | Prev ML research at Broad Institute, Berkeley AI | Thinking & writing about urbanism
Barry Bentley, PhD, FRSB @bbentley.bsky.social Reader (Assoc. Prof.) in Bioengineering at Cardiff Met | Fulbright Scholar at Harvard Med | Head, Bio-AI Lab eureka robot | Formerly MRC LMB, Cambridge Uni
Yu Zhang @yu-zh.bsky.social Postdoctoral Fellow, Collins Lab @ Broad Institute and Wyss Institute at Harvard and MIT | AI in drug discovery
Polaris @polarishub.io ML-ready datasets and benchmarks for drug discovery.
https://polarishub.io
RSC-CICAG @rsc-cicag.bsky.social RSC-CICAG (Royal Society of Chemistry Chemical Information & Computer Applications Group) is one of the RSC’s member-led Interest Groups. If you have questions talk to us on LinkedIn: https://www.linkedin.com/company/rsc-cicag/
https://www.rsccicag.org/
Ernest A-Williams @ernestchemist.bsky.social Scientist in Drug Discovery | Drug hunter | Previously: Postdoc @Novartis | Reimagining drug discovery with computers #CASFutureLeaders ‘22
Dries Van Rompaey @dries-vr.bsky.social Machine learning for molecular discovery @JNJ- S Michael Tran @shardergatherer.bsky.social
Rob Horne @robertihorne.bsky.social Drug discovery fellow @ D. E. Shaw Research focusing on cancer treatments 🧫 PhD from Uni of Cambridge working on inhibitors of neurodegenerative disease 🧠
Tagir Akhmetshin @tagirshin.bsky.social PhD in #chemoinformatics & Chemoinformatics data engineer @ Qubit Pharmaceuticals #compchem #ML (My Views)
@falgunshah.bsky.social @falgunshah.bsky.social 
Kyle Tretina @allthingsapx.bsky.social Product Marketing Lead @NVIDIA
| PhD @UMBaltimore | omics, immuno/micro, AI/ML | 🇺🇸🇸🇰 |
Posts are my own views, not those of my employer.
Bart Lenselink @ebartlenselink.bsky.social Digital Drug Hunter
Artur Szałata @chatgtp.bsky.social Research Scientist (ML) @ Isomorphic Labs | prev. @ Fabian Theis lab, intern @genentech.bsky.social & @novartis.bsky.social, MSc @icepfl.bsky.social. Opinions stated here are my own.
Nicoleta Spînu @nicospinu.bsky.social 
Xin@QuantumChem @xinquantum.bsky.social Computational Chemist
@NJ/NYC
Github: https://github.com/XinChenQC
Marwin Segler @marwinsegler.bsky.social Machine Learning, {Org, Med, Comp} Chem, RL/Planning, AI-assisted Scientific Discovery & Creativity, Music. ELLIS Scholar. Team Lead at Microsoft Research AI for Science. 2xDad
Frank Noe @franknoe.bsky.social Scientist, #MachineLearning and #AI for Moleculear Sciences. Scuba Diver. Loves @cecclementi.bsky.social
Kevin K. Yang 楊凱筌 @kevinkaichuang.bsky.social Principal Researcher in BioML at Microsoft Research. He/him/他. 🇹🇼 yangkky.github.io
Kevin Jablonka @kjablonka.com Trying to teach computers how to design materials. Leading a research group at FSU Jena/HIPOLE Jena.
Increasing entropy since 1996.
Adrian Roitberg @adrianroitberg.bsky.social Tries to pass as a computational chemist. Bostero fanatic. He/Him. Comments are my own and do not reflect my institution.
Cecilia Clementi @cecclementi.bsky.social Scientist & Scuba Diver - I love theoretical physics, sharks, and pygmy seahorses - http://www.instagram.com/clementicecilia - http://www.physik.fu-berlin.de/en/einrichtungen/ag/ag-clementi
Jonas Köhler @jonkhler.argmin.xyz web @ https://argmin.xyz
interests: machine learning, ai4science, algorithms, coding
member of technical staff @ https://cusp.ai
past @ MSR, DeepMind, MPI-IS
home @ Heimbach (Gilserberg), Berlin, Europe
born @ 353 ppm
block toxicity
he/him
Jonas Verhellen @jonasverhellen.bsky.social Theoretical physicist with a PhD in neuroscience. Postdoc in protein-protein interactions. Into art, science, and innovation.
Currently: Copenhagen 🇩🇰
Previously: Oslo 🇳🇴, London 🇬🇧, Brussels 🇧🇪
Ganna (Anya) Gryn’ova 🇺🇦 @grynova.bsky.social Associate Professor of Computational Chemistry, University of Birmingham
https://www.grynova-ccc.org/
views my own
Francesca Grisoni @fragrisoni.bsky.social Associate Prof | AI for drug discovery | Eindhoven University of Technology | Previously ETH Zurich & UniMiB | she/her 🏳️🌈
Alán Aspuru-Guzik @aspuru.bsky.social Professor of Chemistry and Computer Science
University of Toronto
Faculty member, Vector Institute
Director, Acceleration Consortium
Senior Director of Quantum Chemistry NVIDIA
My views expressed here are personal and are not those of my employers.
Andrew S. Rosen @andrewrosen.bsky.social Assistant Professor at Princeton. Quantum-chemical engineer and materials designer.
https://rosen.cbe.princeton.edu
Michael Bronstein @mmbronstein.bsky.social DeepMind Professor of AI @Oxford
Scientific Director @Aithyra
Chief Scientist @ProximaBio
ML Lead @ProjectCETI
geometric deep learning, graph neural networks, generative models, molecular design, proteins, bio AI, 🐎 🎶
John Chodera @jchodera.bsky.social Achira | http://achira.ai
Research laboratory | http://choderalab.org
Antiviral drug discovery for pandemics | http://asapdiscovery.org
OpenADMET | http://openadmet.org
Employer-mandated disclaimer: http://choderalab.org/disclaimer
Pronouns: he/him
Chris J. Maddison @cmaddis.bsky.social Asst. Prof. in Machine Learning at UofT. #LongCOVID patient.
https://www.cs.toronto.edu/~cmaddis/
David Pfau @davidpfau.com So far I have not found the science, but the numbers keep on circling me.
Views my own, unfortunately.
Angelo Frei @angelofrei.bsky.social Medicinal Inorganic Chemistry Group Leader
SNSF Ambizione Fellow
2024- Lecturer in Chemistry, University of York (UK)
Dog Dad, Space Nerd, DnD Enthusiast
Nathan C. Frey @ncfrey.bsky.social Research at Anthropic. Prev CTO & Co-Founder at Coefficient Bio (acq.). Ex-Genentech. Advisor to Atomscale & Guide Labs
ncfrey.com | ncfrey.substack.com
Jarvist Moore Frost @jarvist.bsky.social To physicists: a chemist. To chemists: a physicist. To mathematicians: an empty set.
RSURF & Lecturer, Imperial College London.
Computational chemist / physicist.
Photovoltaics, batteries, antibacterial peptides; lasers, cryostats, (ML)(Q)MC/MD/TB/DFT.
Janine George @molecularxtal.bsky.social Computational Chemist. 🦀🐍 Scientist at BAM
+ Professor FSU Jena. Only private opinions here.
Last name: German pronunciation. 🏳️🌈 she/they (sie).
@JaGeo on github
Gabe Gomes @gabegomes.bsky.social Research Scientist, X, The Moonshot Factory (fka Google X) | autonomous science designer | Assistant Professor (on leave), Carnegie Mellon University | h(e/im), views my own
Michele Invernizzi @invemichele.bsky.social Computational physicist at https://peptone.io
PhD @GroupParrinello, PostDoc @franknoe.bsky.social
Disordered Proteins, AI for Science, Molecular Dynamics, Enhanced Sampling
🔗 https://scholar.google.com/citations?user=fnJktPAAAAAJ
Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social Chemistry professor at CMU. Connecting chemical sciences with AI #MachineLearning and automated experimentation. #tarheels fan. Care: #design, #photography #Ukraine #cats🐈 Rants are mine
Kim Jelfs @jelfschem.bsky.social Professor in Computational Materials Chemistry at Imperial College (she/her).
Kresten Lindorff-Larsen @lindorfflarsen.bsky.social Protein and coffee lover, father of two, professor of biophysics and sudo scientist at the Linderstrøm-Lang Centre for Protein Science, University of Copenhagen 🇩🇰
Jose Jimenez-Luna @jjimenezluna.bsky.social Senior researcher @msftresearch.bsky.social - views my own | ∇⌬ | De sevillanas manners 💃
Martin Vögele @martinvoegele.bsky.social Computational Biophysicist, Amateur Photographer, History+Language Nerd.
All views my own.
Website: https://martinvoegele.github.io/
Nessa Carson @supersciencegrl.co.uk Digital chemist & chemistry automation nerd | Lives in a historical canalside cottage | Learner of comp chem and Swedish | Views are mine | She/they. Macclesfield, UK
Nathan Brown @nathanbroon.bsky.social Cheminformatics scientist living in #Aarhus #Denmark • Chair @UKQSAR • FRSA FRSB FRSC
https://scholar.google.com/citations?user=N0-4IgoAAAAJ
Luca Naef @lucanaef.bsky.social Co-Founder & CTO, @vant_ai
Forbes 30u30 but won't go to jail | prev. ETH Zurich Stanford McKinsey
AI x Bio/Chem. vi/vim
Per-Ola Norrby @peonor.bsky.social Chemist, husband, father, singer. Sustainability, catalysis, stereochemistry, predictive modeling. Senior Principal Scientist @astrazeneca.bsky.social Gothenburg. he/him