Cheminformatics
Here's a starter pack for people working in Cheminformatics! AI in Drug Discovery with a focus on chemical structures, omics datasets, learned representations and much more!
Created by
@srijitseal.com
@nicoleta.bio
@chatgtp.bsky.social
Machine learning for molecular biology. ELLIS PhD student at Fabian Theis lab. EPFL alumnus.
@allthingsapx.bsky.social
Product Marketing Lead @NVIDIA | PhD @UMBaltimore | omics, immuno/micro, AI/ML | 🇺🇸🇸🇰 | Posts are my own views, not those of my employer.
@tagirshin.bsky.social
PhD in #chemoinformatics & Chemoinformatics data engineer @ Qubit Pharmaceuticals #compchem #ML (My Views)
@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 🧠
@aspuru.bsky.social
Professor of Chemistry and Computer Science University of Toronto Faculty member, Vector Institute Director, Acceleration Consortium My views expressed here are personal and are not those of my employers.
@kevinpgreenman.bsky.social
🤖 AI for Science 🌟☧ Assistant Professor @CathInstTech 🎓 Ph.D. @MITChemE ’24 (RGB Lab) 💊💻 Ex: @MSFTResearch & @EliLillyandCo & Chemprop maintainer 🎓 B.S.E. @UMichChE ’19
@ernestchemist.bsky.social
Scientist in Drug Discovery | Drug hunter | Previously: Postdoc @Novartis | Reimagining drug discovery with computers #CASFutureLeaders ‘22
@rsc-cicag.bsky.social
RSC-CICAG (Royal Society of Chemistry Chemical Information and Computer Applications Group) is one of the RSC’s many member-led Interest Groups. https://www.rsccicag.org/
@vzordillo.bsky.social
(he/him) a dog in human’s clothing | interested in math + informatics + chemistry (sometimes even philosophy) | no hate but curiosity really killed the cat 😉
@yu-zh.bsky.social
Postdoctoral Fellow, Collins Lab @ Broad Institute and Wyss Institute at Harvard and MIT | AI in drug discovery
@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
@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
@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
@rohangorantla.bsky.social
Developing ML methods for Drug Discovery @ Novartis 🧬💻 | prev: PhD student @ University of Edinburgh with Toni Mey
@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
@maartendobbelaere.bsky.social
Cheminformatics, Flow Chemistry, AI/ML in Chemistry Chemical Engineering PhD student @Ghent University @FWOVlaanderen 🇧🇪 • Connecting machine learning and chemical engineering for intelligent continuous chemical processes mrodobbe.github.io
@cdsouthan.bsky.social
Joining the dots between chemistry and biology (full profile on LinkedIN)
@lexinc.bsky.social
PhD Candidate @ UF Chemistry | clustering, comp chem, ML | 🫧 mdancing with the stars ✨ https://lexin-chen.github.io/
@lukfri.bsky.social
Applying AI in drug discovery. Working at Merck Healthcare KGaA (Germany)
@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/
@alvascience.bsky.social
Software Solutions for Cheminformatics and QSAR https://www.alvascience.com/ #QSAR #cheminformatics #machinelearning #moleculardescriptors #compchem
@yazmeq.bsky.social
Structural Pharmacologist and drug hunter @vilyatx.bsky.social | Automating the intersections of HTS, molecular modeling, and molecular pharmacology
@anikaliu.bsky.social
CompBio/Data Science in Drug Discovery 🤓 • CompBio @Boehringer Ingelheim • Cambridge PhD & Heidelberg BSc/MSc • Also: 🪴🗺🚲🍜
@rbhar90.bsky.social
Founder and CEO of Deep Forest Sciences. Lead Developer of DeepChem. AI for Science Researcher.
@flaviucipcigan.bsky.social
Building AIs for scientific discovery at IBM Research & AI Alliance. Discovered antibiotics and materials for carbon capture. Tango dancer. See more at flaviucipcigan.com. Opinions my own.
@morganthomas.bsky.social
Cheminformatics | Machine learning | Generative AI Postdoc Computational Sciences, UPF, Barcelona
@andreasbender.bsky.social
Cheminformatics, bioinformatics, drug discovery, computational life sciences etc - for more information please see https://andreasbender.de Proud editor of the 'Cambridge Cheminformatics Newsletter' - please see https://www.drugdiscovery.net
@caswognum.nl
Trying to teach machines (and myself) drug discovery at Valence Labs and Polaris. www.caswognum.nl 🇳🇱🇨🇦
@skepteis.bsky.social
Computer scientist, Bioinformatician, PhD in Chemistry and Molecular Sciences. Working on the above as an Assistant Prof at WUR. Interested in all the sciences. Materialist. Fan of cats, Punk Rock, and Hockey.
@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 🖤
@niladm.bsky.social
Co-Founder @ Decycle Bio Engineering biology to catalyze the unnatural
@ai-drugs.bsky.social
AI/computational drug discovery. Consultant/scientific advisor. Former professor. Silicon Valley.
@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
@laylagerami.bsky.social
@javierutges.bsky.social
Final year PhD Student 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
@curvedglass.bsky.social
Science, music, photography, computers, VR and more... Interested in biomolecular simulation, modelling, protein structure, drug design and AI.
@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/
@rborza.bsky.social
PhD Candidate at Netherlands Cancer Institute〡 Curious about AI Biology, Synthetic Biology, and Protein Design 🔬〡 Bioillustration using Blender🧬〡 🇪🇸 🇳🇱 https://beacons.ai/rborza
@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 🚲
@januseriksen.bsky.social
Assoc. prof. in #compchem at DTU (🇩🇰) -- Previously: Bristol Uni (🇬🇧) & Uni Mainz (🇩🇪). Member of @theyoungacademydk.bsky.social (🇩🇰, 2022-27).
@groupquintana.bsky.social
RamO(N) Miranda Quintana Theoretical and Computational chemistry https://quintana.chem.ufl.edu/ #chemsky #compchemsky
@pschwllr.bsky.social
Assistant Professor at EPFL, ML/AI-accelerated Chemistry & Synthesis | Educating the next generation of chemists and leading a fantastic team (https://schwallergroup.github.io) | Previously IBM Research / Uni Bern / Uni Cambridge / EPFL | he/his
@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. Blog at https://jhylin.github.io/Data_in_life_blog
@martin.elstner.dev
AI and ML engineering. Search and recommendation. Founder of Elstner Analytics. Helping companies solve their data issues https://elstner.dev
@gjpvwesten.bsky.social
KNCV Gold Medal 2023. Exploring drug space with AI 💪, Professor of AI & Med Chem in Leiden, Computational Drug Discovery, http://cddl.nl, Opinions are my own.
@ihaque.bsky.social
CTO at Kimia Therapeutics. Formerly SVP AI at Recursion. https://ihaque.org https://x.com/ImranSHaque
@gautammalik.bsky.social
Exploring Bio/Chem-informatics, machine learning and MD simulations, with big dreams of using AI to make drug discovery a little less complicated!🧬🖥️
@maryamk.bsky.social
PhD, Computational Chemistry | Cheminformatics | CADD | She/Her | 🇨🇦 LinkedIn: https://ca.linkedin.com/in/maryam-kosar-b490368b
@asmaferiel.bsky.social
PhD @ColeGroupNCL.bsky.social Drug Design EPSRC-MoSMed CDT + collab @openSciSaudi + Artist alum: @mcgillu @UMontreal 🇯🇴 🇩🇿 🇸🇦 🇨🇦 🇬🇧 website 👉 asmaferiel000.github.io/AsmaFeriel.git…
@rflameiro.bsky.social
🇧🇷 PhD student using Python and Machine Learning in Cheminformatics research for Medicinal/Biological Chemistry. Fascinated by plants and the human brain.
@tomsilico.bsky.social
Computational chemistry and AI for drug design in biotech #compchem | CSIRO, Melbourne AU
@cedricgraebin.bsky.social
He/him/his. Medicinal Chemist at the University of Dundee, Scotland (http://wcair.dundee.ac.uk), focusing on drugs for tropical diseases. Amateur musician and songwriter. Interests: science, music, and no-nonsense people. Opinions are my own.
@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/
@sukritsingh92.bsky.social
Biophysicist｜Damon Runyon QB & NCI Early Stage K99/R00 Fellow at MSKCC w/ @jchodera.bsky.social | Team @foldingathome.org | PhD with @drgregbowman.bsky.social | Drug resistance, Protein dynamics, Dogs, Games My website: https://sukritsingh.github.io
@peonor.bsky.social
Chemist, husband, father, singer. Sustainability, catalysis, stereochemistry, predictive modeling. Senior Principal Scientist @astrazeneca.bsky.social Gothenburg. he/him
@benblaiszik.bsky.social
Group Leader - AI and data infrastructure for science at UChicago/Argonne/Globus - UofIllinois alum. materials, chemistry, physics. Opinions are my own.🤖🔬
@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
@greglandrum.bsky.social
Cheminformatician, developer, climber, runner, hiker, cook ORCID: 0000-0001-6279-4481
@mcs07.bsky.social
Software and cheminformatics for drug discovery. Working at D. E. Shaw Research.
@spparel.bsky.social
Cheminformatics • Research IT • Data Science - All opinions are strictly my own !
@pavanbehara.bsky.social
Computational chemist, doing CADD @ UCI's Center for Neurotherapeutics. Former chemical engineer turned drug hunter. Buffalonian at heart! Go Bills!!! 🏈 💊🧠💻🧬🧪 #తెలుగోడు
@qsabanes.bsky.social
In a love-hate relationship with free energy calculations. In a love-love relationship with cats CompChem @acellera.com
@jla-gardner.bsky.social
ML for Potential Energy Surfaces PhD student at Oxford Former Microsoft AI4Science Intern
@markbasham.bsky.social
Science Director for AI at #RosalindFranklinInstitute creator of the #LegoBeamline and #DiamondTheGame. #SoftwareSustainabilityInstitute and #InstituteOfPhysics Fellow. #Dad he/him
@rdkbio.bsky.social
🧬 Structural Bioinformatics | 💊 AI/ML for Drug Discovery | Geometric DL 🔬 @iocbprague.bsky.social, prev. PhD @cusbg.bsky.social @mff.unikarlova.cuni.cz @charlesuni.cuni.cz
@milesgander.bsky.social
CTO at Birch Biosciences - Bringing plastic into the circular economy: https://www.birchbiosciences.com SynBio+AI/ML - engineering biology to do cool stuff. Synthetic biologist and a Seattle sports fan. https://www.linkedin.com/in/mileswgander
@fragrisoni.bsky.social
Associate Prof | AI for drug discovery | Eindhoven University of Technology | Previously ETH Zurich & UniMiB | she/her 🏳️🌈
@evigkeka.bsky.social
Molecular modeler @Sanofi, #AppliedMathematics, #MolecularSimulations and #DrugDesign. Tango dancer and world traveler.
@kacweber.bsky.social
@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.
@geoffhutchison.net
Chemist, Scientist, Husband, Dad, Runner, Teacher. I develop Avogadro + OpenBabel to find new materials for energy applications @Pitt_Chemistry he/him
@ewaldlab.org
Computational biologist using omics data (imaging, gene expression) to investigate the impacts of environmental contaminants on biological systems Postdoc @Broad, incoming Group Leader @EMBL-EBI
@shantanu-singh.cc
computation biology, drug discovery, computer vision, microscopy, statistics, machine learning, all happening at https://carpenter-singh-lab.broadinstitute.org/
@martinvoegele.bsky.social
Computational Biophysicist, Amateur Photographer, History+Language Nerd. All views my own. Website: https://martinvoegele.github.io/
@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
@pwk2024.bsky.social
Slayer of soucouyants but terrified of douens, centipedes and ceiling fans Blog (Molecular Design): https://fbdd-lit.blogspot.com/
@rdkit.bsky.social
https://www.rdkit.org https://github.com/rdkit/rdkit
@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.
@drannecarpenter.bsky.social
Dedicated to drug discovery, enthralled by science. 5 kids. She. SAB Recursion. Founder SyzOnc. Lab at Broad Institute. Opinions my own.
@srijitseal.com
Senior Chemøinformatician at Merck | Postdoc@Broad Institute of MIT and Harvard, Cambridge(MA) | PhD@University of Cambridge(UK) | AI, Image Analysis, bioML, -omics data, and Cell Painting for drug discovery. srijitseal.com/tools