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

Zhu et al. propose a unified framework for modeling contaminant degradation, combining redox potentials and molecular descriptors from alvaDesc via @WaterRes_J Read: doi.org/10.1016/j.watr… More on alvaDesc: alvascience.com/alvadesc/ #QSAR #Chemoinformatics #WaterResearch

[ASAP] NeuralTSNE: A Python Package for the Dimensionality Reduction of Molecular Dynamics Data Using Neural Networks dx.doi.org/10.1021/acs.jc… #chemoinformatics #feedly

[ASAP] Comparison of Molecular Recognition in Docking Versus Experimental CSD and PDB Data dx.doi.org/10.1021/acs.jc… #chemoinformatics #feedly

🧪 New study by Noviandy et al. applies explainable ML to predict HCV NS5B inhibitor activity using ensemble LightGBM and QSAR descriptors from #alvaDesc. 🔗 doi.org/10.1016/j.iswa… 📘 alvascience.com/alvadesc/ #DrugDiscovery #QSAR #MachineLearning #HepatitisC #Chemoinformatics

Join us to contribute to @mddbEU @BioExcelCoE on the #softwaredevelopment components related to #biomolecularsimulations #docking #chemoinformatics and related to large scale db infrastructures, and deployment of tools in computational infrastructures. ➡️ bsc.es/join-us/job-op…

BSC-CNS @BSC_CNS

2 months ago

Join us to contribute to @mddbEU @BioExcelCoE on the #softwaredevelopment components related to #biomolecularsimulations #docking #chemoinformatics and related to large scale db infrastructures, and deployment of tools in computational infrastructures. ➡️ bsc.es/join-us/job-op…

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Generative AI: a generation-defining shift for biopharma regulatory affairs nature.com/articles/d4157… #chemoinformatics #feedly

[ASAP] PaCS-Q: Python Toolkits for Path Sampling in MD and QM/MM MD Simulation dx.doi.org/10.1021/acs.jc… #chemoinformatics #feedly

[ASAP] Scaffold Hopping with Generative Reinforcement Learning dx.doi.org/10.1021/acs.jc… #chemoinformatics #feedly

[ASAP] BalancedDiff: Balanced Diffusion Network for High-Quality Molecule Generation dx.doi.org/10.1021/acs.jc… #chemoinformatics #feedly

[ASAP] Ensemble Docking for Intrinsically Disordered Proteins dx.doi.org/10.1021/acs.jc… #chemoinformatics #feedly

[ASAP] Improving Covalent and Noncovalent Molecule Generation via Reinforcement Learning with Functional Fragments dx.doi.org/10.1021/acs.jc… #chemoinformatics #feedly

[ASAP] Smart Reaction Templating: A Graph-Based Method for Automated Molecular Dynamics Input Generation dx.doi.org/10.1021/acs.jc… #chemoinformatics #feedly

[ASAP] Data Scaling and Generalization Insights for Medicinal Chemistry Deep Learning Models dx.doi.org/10.1021/acs.jc… #chemoinformatics #feedly

MolecularGraph.jl v0.19.0 is available. RDKitMinimalLib now can be accessible from MolecularGraph.jl via RDKit-compatible CommonChem JSON #rdkit #julialang #chemoinformatics github.com/mojaie/Molecul…

Context-dependent similarity searching for small molecular fragments jcheminf.biomedcentral.com/articles/10.11… #chemoinformatics #feedly

[ASAP] Computational Design of Lysine Targeting Covalent Binders Using Rosetta dx.doi.org/10.1021/acs.jc… #chemoinformatics #feedly

Heterophily-informed Message Passing Haishan Wang, Arno Solin, Vikas K Garg. Action editor: Petar Veličković. openreview.net/forum?id=9fPin… #chemoinformatics #embeddings #generative