#cheminformatics resultados de búsqueda
🧬 New study in J. Chromatography Open predicts enantioseparations using achiral & chiral molecular descriptors. Achiral descriptors were calculated with #alvaDesc. 🔗 doi.org/10.1016/j.jcoa… ➡️ alvascience.com/alvadesc/ #QSAR #Cheminformatics #Chromatography #ChiralRecognition
Join the Glorius Group at the intersection of cheminformatics, data science & synthetic chemistry! We use AI, HTE & HPC to advance catalysis & materials. PhD/Postdoc opportunities with funding available! Reach out if you're interested! 📩 #Cheminformatics #DataScience #Chemistry
⚠️ FINAL CALL ANNOUNCED⚠️ 💪 Rasayanika's AI ML in Chemistry & Cheminformatics Internship Program REGISTRATIONS CLOSING! 💬Chat now: rsnk.in/contact-ai-ml-… 👌Click to Register: rsnk.in/ai-ml-chem-and… #AIinChemistry #MLinChemistry #Cheminformatics #HandsOnProjects #ResearchS
Predicting molecular activity with XGBoost. 📊🧪 Study on feature importance, highlighting the need for expert interpretation. Hyperparameter optimization is crucial. Valuable guidelines for #cheminformatics practitioners. #ML Paper: link.springer.com/article/10.118…
GPU based fast Shape alignment of molecules #RDKit #Roshambo2 #Cheminformatics iwatobipen.wordpress.com/2025/09/28/gpu…
Run MD simulation with Openff&Openmm on pixi's env #cheminformatics #RDKit #pixi #memo iwatobipen.wordpress.com/2025/11/02/run…
Super Excited to present my poster"E34" today for #IBRO2023 @IBROorg in GRANADA💫 if you are interested in #OMICS & #Cheminformatics approach, come and visit my poster!
Talk: "John Mayfield: Managing and Searching One Trillion Compounds" presented at UCSF DOCK Meeting. #cheminformatics #Arthor #SmallWorld nextmovesoftware.com/talks/Mayfield…
Our @JMedChem TPSA paper pubs.acs.org/doi/full/10.10… reached 3000 citations today! Something not expected at the time of writing. Advice to young scientists: make your papers useful, open and release all data (and you will still need a little bit of luck😀) #cheminformatics #medchem
Three days full of new cool stuff and an amazing group of people! Thanks to all the organisers of the #CAML24 for such a well-organised and informative workshop on #MachineLearning and #cheminformatics.
I have a question to the #ChemInformatics or #DataScience in #Chemistry folks: is there a downloadable library/database that can be used generate SMILES from chemicals or common reagents? Everything that I have found requires a web interface, e.g. PubChem or NIH/NCI #ChemTwitter
Spotlight on @livuniISMIB's Sulantrix spin-out. co-founded by Prof Patrick Eyers, supported by @livuni's Enterprise Investment Fund, with state-of-the-art #multi_omics, #cheminformatics & #AI tech for #pseudoenzymes based cancer targeting drugs Full story bit.ly/SulantrixUoL
"How do we think about molecules?" Barbara Terlouw and David Meijer are teaching #Cheminformatics during the @MAGicMOLFUN #workshop #spring #school #Wageningen @WUR 😎 #retrosynthesis #SMILES #SMARTS and do you spot the #CineMol drawing? 😁
Heading off to the enchanting Bled, Slovenia, for the 39th TBI Winterseminar! Can't wait to dive into a world of intriguing #computationalbiology & #cheminformatics talks & cherish the moments with old friends while welcoming new ones 💛 #lovescience #bioinformatics #ViennaRNA
PREFER, a Python-based framework powered by AutoSklearn, assists molecular property prediction. Effortlessly compare diverse representations and ML models for accelerated discovery. Open-source on GitHub. 🧪🔬 #Cheminformatics #ML Details: pubs.acs.org/doi/full/10.10…
📢 I am hiring a postdoc in #AI-driven #DrugDiscovery! Join my lab in Barcelona. Focus: AI, #Cheminformatics, #StructureBasedDesign, #CellPainting, #ImmunoOncology 💡 DM me for more information #PostdocJobs #AI #DrugDesign #MachineLearning #Barcelona @EuroPhDNetwork @PostdocJobs
📌 POSTDOC/PERMANENT POSITIONS IN MEDICINAL CHEMISTRY AT THE BULGARIAN ACADEMY OF SCIENCES 🧪🖥️ 🔗digitalpatientsafety.com/postdoc-perman… 🌐 #DHPSP #INPST #Cheminformatics
Prompted by recent acetaminophen brouhaha I'm re-posting review of Baker et al (2020) Repurposing Quaternary Ammonium Compounds as Potential Treatments for COVID-19. Pharm Res 37:104 DOI: 10.1007/s11095-020-02842-8 #DrugDiscovery #MedChem #cheminformatics fbdd-lit.blogspot.com/2020/05/how-no…
🧬 New study in J. Chromatography Open predicts enantioseparations using achiral & chiral molecular descriptors. Achiral descriptors were calculated with #alvaDesc. 🔗 doi.org/10.1016/j.jcoa… ➡️ alvascience.com/alvadesc/ #QSAR #Cheminformatics #Chromatography #ChiralRecognition
🔗 More info at: alvascience.com/alvamodel 🎥 Introduction video: youtu.be/5TVcpxTdQAY #QSAR #Cheminformatics #DrugDiscovery #alvaModel #AI4Science #QSPR #MachineLearning
youtube.com
YouTube
alvaModel v3.0 - Introduction
⚠️ FINAL CALL ANNOUNCED⚠️ 💪 Rasayanika's AI ML in Chemistry & Cheminformatics Internship Program REGISTRATIONS CLOSING! 💬Chat now: rsnk.in/contact-ai-ml-… 👌Click to Register: rsnk.in/ai-ml-chem-and… #AIinChemistry #MLinChemistry #Cheminformatics #HandsOnProjects #ResearchS
🔍 SMARTS-Filter: Suchen Sie gezielt nach funktionellen Gruppen oder Substrukturen in Ihren Molekülen. Perfekt für SAR-Studien. biochemcalc.com/sfd_m?referrer…. #ChemInformatics #SubstructureSearch #SMILES
Run MD simulation with Openff&Openmm on pixi's env #cheminformatics #RDKit #pixi #memo iwatobipen.wordpress.com/2025/11/02/run…
⚡ Batch-Processing für Chemiker: SMILES einfügen, Strukturen sehen, Eigenschaften berechnen. SMARTS-Filter für gezielte Struktursuche inklusive. ➡ biochemcalc.com/sfd_m?referrer…. #Cheminformatics #MolecularModeling #ResearchTools
Build environment from github repository with pixi #cheminformatics #memo #pixi iwatobipen.wordpress.com/2025/11/01/bui…
🔬 Mehrere SMILES gleichzeitig eingeben und chemische Strukturen automatisch zeichnen. Sortieren nach cLogP, MW, Exakter Masse oder TPSA – alles in Sekunden. ➡biochemcalc.com/sfd_m?referrer…. #ChemInformatics #SMILES #DrugDiscovery
🐟 Predicting bioaccumulation with #alvaQSAR The Bioconcentration Factor (BCF) #QSAR model predicts the log(BCF) of chemicals in aquatic organisms, a key step in assessing bioaccumulation and environmental risk under OECD REACH. 🔗 alvascience.com/alva/qsar/ #Cheminformatics
💃 Guess what, everyone! 🤭 Due to popular demand, the AI ML in Chemistry & Cheminformatics Internship is OPENING REGISTRATIONS FOR A LIMITED TIME! 💬Chat now: rsnk.in/contact-ai-ml-… 👌Click to Register: rsnk.in/ai-ml-chem-and… #AIinChemistry #MLinChemistry #Cheminformatics
⏳FINAL CALL!!! We Start TODAY!!! 🔥 Rasayanika's AI ML Training Program For Chemistry & Cheminformatics - REGISTRATIONS OPEN FOR A FEW HOURS!!! 💬Chat now: rsnk.in/contact-ai-ml-… 👌Click to Register: rsnk.in/ai-ml-chem-and… #AIinChemistry #MLinChemistry #Cheminformatics
⏳FINAL CALL!!! We Start TMRW 🔥 Rasayanika's AI ML Training Program For Chemistry & Cheminformatics - REGISTRATIONS CLOSING SOON 💬Chat now: rsnk.in/contact-ai-ml-… 👌Click to Register: rsnk.in/ai-ml-chem-and… #AIinChemistry #MLinChemistry #Cheminformatics
⏰ ONLY 2 DAYS LEFT! 🔥 Rasayanika's AI ML Training Program For Chemistry & Cheminformatics - REGISTRATIONS CLOSING SOON 💬Chat now: rsnk.in/contact-ai-ml-… 👌Click to Register: rsnk.in/ai-ml-chem-and… #AIinChemistry #MLinChemistry #Cheminformatics
RASAR Descriptors Calculator Web-based service: Now calculate RASAR descriptors from SMILES/RDKit descriptors/user-defined descriptors from 004souvik.github.io/rasar-calculat… The original q-RASAR paper: doi.org/10.1007/s11030… #qsar #Cheminformatics #Chemometrics #Readacross #tools
Join the Glorius Group at the intersection of cheminformatics, data science & synthetic chemistry! We use AI, HTE & HPC to advance catalysis & materials. PhD/Postdoc opportunities with funding available! Reach out if you're interested! 📩 #Cheminformatics #DataScience #Chemistry
Integrating QSAR modelling and deep learning in drug discovery: the emergence of deep QSAR doi.org/10.1038/s41573…… #cheminformatics #qsar #deeplearning #drugdiscovery
DrugEx: #DeepLearning Models and Tools for Exploration of Drug-Like Chemical Space #cheminformatics #compchem pubs.acs.org/doi/10.1021/ac… @martin_sicho @sohvi_luukkonen @GJPvWesten Vol63 Issue12 #JCIM #ApplicationNotes
🧬 New study in J. Chromatography Open predicts enantioseparations using achiral & chiral molecular descriptors. Achiral descriptors were calculated with #alvaDesc. 🔗 doi.org/10.1016/j.jcoa… ➡️ alvascience.com/alvadesc/ #QSAR #Cheminformatics #Chromatography #ChiralRecognition
📢 New Special Issue Open: "Recent Advances in Molecular Computational Chemistry" warmly welcoming new submissions. ✏️ Guest edited by Prof. Dr. Weiwei Han, Prof. Dr. Lihong Hu and Dr. Juexin Wang 🔗 mdpi.com/journal/molecu… 📌 #moleculardesign #cheminformatics #datamining
Review: Computational Approaches to Enzyme Inhibition by Marine Natural Products in the Search for New Drugs, by Federico Gago mdpi.com/1660-3397/21/2… #enzymeinhibitors #marinenaturalproducts #cheminformatics
OpenMKM: An Open-Source C++ Multiscale Modeling Simulator for Homogeneous and Heterogeneous Catalytic Reactions #cheminformatics #MolecularSimulations pubs.acs.org/doi/10.1021/ac… Vol63 Issue11 #JCIM #copmchem
Generative Models Should at Least Be Able to Design Molecules That Dock Well: A New Benchmark #AIChemistry #cheminformatics pubs.acs.org/doi/10.1021/ac… @SPodlewska @kudkudakpl Vol63 Issue11 #JCIM #MachineLearning #DeepLearning
Super Excited to present my poster"E34" today for #IBRO2023 @IBROorg in GRANADA💫 if you are interested in #OMICS & #Cheminformatics approach, come and visit my poster!
Spotlight on @livuniISMIB's Sulantrix spin-out. co-founded by Prof Patrick Eyers, supported by @livuni's Enterprise Investment Fund, with state-of-the-art #multi_omics, #cheminformatics & #AI tech for #pseudoenzymes based cancer targeting drugs Full story bit.ly/SulantrixUoL
Predicting molecular activity with XGBoost. 📊🧪 Study on feature importance, highlighting the need for expert interpretation. Hyperparameter optimization is crucial. Valuable guidelines for #cheminformatics practitioners. #ML Paper: link.springer.com/article/10.118…
🔥 AI ML in Chemistry & Cheminformatics – Hands-on Industrial Training Program 👉 Click here to Chat: rsnk.in/contact-ai-ml-… 👉 Click here to Register: rsnk.in/ai-ml-chem-and… #AIinChemistry #MLinChemistry #Cheminformatics #ChemistryTraining #HandsOnProjects #PaperPublication
Prospective Validation of Machine Learning Algorithms for Absorption, Distribution, Metabolism, and Excretion Prediction: An Industrial Perspective #cheminformatics pubs.acs.org/doi/10.1021/ac… Vol63 Issue10 #JCIM #MachineLearning #deeplearning
⚠️ FINAL CALL ANNOUNCED⚠️ 💪 Rasayanika's AI ML in Chemistry & Cheminformatics Internship Program REGISTRATIONS CLOSING! 💬Chat now: rsnk.in/contact-ai-ml-… 👌Click to Register: rsnk.in/ai-ml-chem-and… #AIinChemistry #MLinChemistry #Cheminformatics #HandsOnProjects #ResearchS
The "1er taller METGEN" has ended, big thanks to all the participants! 7 states, 9 Institutions, 24 attendees, 2 Hotels @cinvestav @UNAM_MX @CIATEJ @incmnszmx @ciadculiacan @udg_oficial @TecdeMonterrey @IPN_MX @todoscicese #Mexico #Metabolomics #Cheminformatics #LCMS2
We’re excited to announce that #MARAByNanome and @CDDVault are partnering to accelerate your #cheminformatics #DrugDiscovery workflows! 🤝 Learn more about this game-changing partnership here: hubs.li/Q02M_GVL0
"How do we think about molecules?" Barbara Terlouw and David Meijer are teaching #Cheminformatics during the @MAGicMOLFUN #workshop #spring #school #Wageningen @WUR 😎 #retrosynthesis #SMILES #SMARTS and do you spot the #CineMol drawing? 😁
#MachineLearning Strategies for Reaction Development: Toward the Low-Data Limit #cheminformatics pubs.acs.org/doi/10.1021/ac… @EunjaeShim1 @MichiganChem @ZimmermanUMic Vol63 Issue12 #JCIM #Perspectives
Might be of some use and interest to those interested in working on Molecular Networks. pypi.org/project/molecu… Comments and suggestions are welcome ! #cheminformatics
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