#chemoinformatics 검색 결과
📢#Specialissue: #QSAR and #Chemoinformatics in #Drug #Design and #Discovery ⏰Deadline: 25 April 2026 🎓Guest Editors: Dr. Elena Cichero and Dr. Naomi Scarano 📖Find out more at mdpi.com/journal/pharma… @MDPIBiologySubj
📍 We announce that the 4th METGEN Workshop will be hosted at the @MarriottBonvoy Hotel Courtyard by Marriot Mexico City Vallejo marriott.com/es/hotels/mexv… "Untargeted metabolomics and state-of-the-art tools for data analysis" @todoscicese #METGEN #metabolomics #Chemoinformatics
[ASAP] TEMPL: A Template-Based Protein–Ligand Pose Prediction Baseline dx.doi.org/10.1021/acs.jc… #chemoinformatics #feedly
[ASAP] MolAgent: Biomolecular Property Estimation in the Agentic Era dx.doi.org/10.1021/acs.jc… #chemoinformatics #feedly
[ASAP] Combining GCN Structural Learning with LLM Chemical Knowledge for Enhanced Virtual Screening dx.doi.org/10.1021/acs.jc… #chemoinformatics #feedly
Divide‐And‐Conquer Extended Tight‐Binding Molecular Dynamics: A General‐Purpose, Very Large‐Scale Quantum Molecular Dynamics Method onlinelibrary.wiley.com/doi/10.1002/jc… #chemoinformatics #feedly
[ASAP] SHARP: Generating Synthesizable Molecules via Fragment-Based Hierarchical Action-Space Reinforcement Learning for Pareto Optimization dx.doi.org/10.1021/acs.jc… #chemoinformatics #feedly
VNFlow: integration of variational autoencoders and normalizing flows for novel molecular design jcheminf.biomedcentral.com/articles/10.11… #chemoinformatics #feedly
link.springer.com
VNFlow: integration of variational autoencoders and normalizing flows for novel molecular design
Journal of Cheminformatics - Generative Artificial Intelligence is transforming the molecular discovery by enabling exploration of the vast, largely unexplored chemical space. However, current...
I received many requests to share materials from our undergraduate course “Machine Learning in Chemistry” — here you go! A preprint summarizing insights and lessons learned: chemrxiv.org/engage/chemrxi… A Jupyter Notebook Tutorial Gallery: xuhuihuang.github.io/mlchem/html/ex…
My focus for Spring 2025: launching an undergraduate course @UWMadisonChem @TCI_UW_Madison developed from scratch - "Chem361: Machine Learning in Chemistry"! Here's a glimpse of what we'll explore:
We developed a Machine Learning framework to predict chromatographic retention times across RP-HPLC columns. 🔗 link.springer.com/article/10.100… #MachineLearning #Chemoinformatics #HPLC #QSRR Published in Analytical and Bioanalytical Chemistry @SpringerNature
Replace core with DeLinker #RDKit #Chemoinformatics #DeepLearning iwatobipen.wordpress.com/2020/05/09/rep… via @iwatobipen
🚨 We are hiring a Postdoc (12 months) at INSA Rouen Normandie Topic: Machine Learning / Deep Learning for Organic Synthesis Starting Nov 2025 👉 Details & application: bgauzere.github.io/news/offre_pos… #MachineLearning #DeepLearning #Chemoinformatics #PostdocJobs @LitisLab @insarouen
Ligand B‐Factor Index: A Metric for Prioritizing Protein‐Ligand Complexes in Docking onlinelibrary.wiley.com/doi/10.1002/mi… #chemoinformatics #feedly
onlinelibrary.wiley.com
Ligand B‐Factor Index: A Metric for Prioritizing Protein‐Ligand Complexes in Docking
Ligand B-factor index (LBI) is a computational metric for prioritizing protein-ligand complexes for docking. LBI is defined as the ratio of the median atomic B-factor of the binding site to that of...
[ASAP] MolAI: A Deep Learning Framework for Data-Driven Molecular Descriptor Generation and Advanced Drug Discovery Applications dx.doi.org/10.1021/acs.jc… #chemoinformatics #feedly
[ASAP] HitScreen: A Sequence-Based Drug Virtual Screening Approach Using Data Augmentation and Protein Language Models dx.doi.org/10.1021/acs.jc… #chemoinformatics #feedly
[ASAP] Resolving Molecular Interactions in Protein Folding Trajectories with NCIPLOT dx.doi.org/10.1021/acs.jc… #chemoinformatics #feedly
Harnessing AI-driven reverse docking in drug discovery: a comprehensive review of opportunities, challenges, and emerging trends link.springer.com/article/10.100… #chemoinformatics #feedly
[ASAP] Chemical Space Exploration with Artificial “Mindless” Molecules dx.doi.org/10.1021/acs.jc… #chemoinformatics #feedly
New J. Chemometrics study: alpha-D-mannopyranoside vs FimH (E. coli UTI target). 📊 >5,600 descriptors via #alvaDesc → PCA showed HRG & WiG differentiate its superior activity. 📄 doi.org/10.1002/cem.70… 🔗 alvascience.com/alvadesc/ #QSAR #Chemoinformatics #moleculardescriptors
Filter by SMARTS to find the substructures you need for your assignment. 🔗 biochemcalc.com/sfd_m #Chemoinformatics #ChemistryEducation #DrugDesign
Something went wrong.
Something went wrong.
United States Trends
- 1. #IDontWantToOverreactBUT N/A
- 2. #GoldenGlobes 55.9K posts
- 3. Good Monday 51.4K posts
- 4. #MondayMotivation 9,721 posts
- 5. Victory Monday 1,655 posts
- 6. NextNRG Inc N/A
- 7. Tekken 28.9K posts
- 8. Harada 12.3K posts
- 9. #NXXT_NEWS N/A
- 10. JUNGKOOK X ROLLING STONE 60.9K posts
- 11. #MYNZ_CRCRevolution N/A
- 12. ORM HAUS NOWHERE GOP 815K posts
- 13. Mainz Biomed N.V. N/A
- 14. eva victor 1,484 posts
- 15. Emily Blunt 2,306 posts
- 16. Will Hall 4,779 posts
- 17. John Lennon 12.4K posts
- 18. MAGICAL WITH WILLIAMEST 389K posts
- 19. Orm Kornnaphat 42.7K posts
- 20. Immaculate Conception 13K posts