#chemoinformatics wyniki wyszukiwania
📢#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
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
@krin2010, the integration of #qrasar in Alzheimer's research is truly innovative. How do you foresee its impact on future studies? 💡 #Chemoinformatics
MolecularGraph.jl v0.3.1 github.com/mojaie/Molecul… and MCS tutorial notebook ongoing nbviewer.jupyter.org/github/mojaie/… #julialang #chemoinformatics
Scaffold growing with RNN #RDKit #Pytorch #Chemoinformatics iwatobipen.wordpress.com/2020/01/29/sca…
Chemicalspace x clustering = ? #souyakuAC2019 #chemoinformatics iwatobipen.wordpress.com/2019/12/21/che…
MolecularGraph.jl v0.6.0 github.com/mojaie/Molecul… now compatible with Julia 1.4 nbviewer.jupyter.org/github/mojaie/… #julialang #chemoinformatics
Deep #Architectures and #DeepLearning in #Chemoinformatics. #BigData #MachineLearning #DataScience #AI pubs.acs.org/doi/abs/10.102…
Working on mass spec feature in MolecularGraph.jl github.com/mojaie/Molecul… #julialang #chemoinformatics
Ultra fast similarity search with GPU #RDKit #chemoinformatics #postgresql-rdkit iwatobipen.wordpress.com/2020/04/24/ult…
Molecular property regression with Attentive FP #RDKit #Chemoinformatics #DGL #DeepGraphLibrary iwatobipen.wordpress.com/2019/12/07/mol…
MolecularGraph.jl v0.8.0 github.com/mojaie/Molecul… 3D display of molecules (many thanks to Dr. Tim Holy). #julialang #chemoinformatics
Model interporation with new drawing code of RDKit #RDKit #Machine learning #chemoinformatics iwatobipen.wordpress.com/2020/01/04/mod…
The first paper in this slide has been rejected 3 times before it was published. And it became the most cited paper for the wellknown scientist Johann Gasteigen. He comments "believe in your science..." #uniwien #chemoinformatics #AI #DrugDiscovery
Example code of DGL for chemoinformatics task #DGL #chemoinformatics #RDKit #memo iwatobipen.wordpress.com/2020/02/18/exa…
Visualize atom weight of AttentiveFP #DGL #RDKit #Chemoinformatics iwatobipen.wordpress.com/2019/12/10/vis…
My latest attempt at QSRR is looking good. Just kidding, this is all the acylcarnitine annotations from our data. They do look good though. #LCMS #Metabolomics #Chemoinformatics #MSDIAL
Use pytorch for QSAR model building more simply like scikit-learn #pytorch #chemoinformatics #RDKit iwatobipen.wordpress.com/2020/02/17/use…
Introducing Thomas for #ECRVoices Thomas is working on #Chemoinformatics and he is based in Lyon, France 🇫🇷
Clustering molecules with HDBSCAN and predict chemical space with scikit-learn #chemoinformatics #RDKit iwatobipen.wordpress.com/2019/12/22/clu…
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