APIPred: An XGBoost-Based Method for Predicting Aptamer–Protein Interactions #Aptamer #Docking
pubs.acs.org/doi/10.1021/ac…
Xing Wang Research Group Abhisek Dwivedy
#JCIM Vol64 Issue7 #MachineLearning #DeepLearning

VenomPred 2.0: A Novel In Silico Platform for an Extended and Human Interpretable Toxicological Profiling of Small Molecules #ADMET
pubs.acs.org/doi/10.1021/ac…
Miriana Di Stefano
#JCIM Vol64 Issue7 #MachineLearning #DeepLearning

Water Network-Augmented Two-State Model for Protein–Ligand Binding Affinity Prediction #Docking
pubs.acs.org/doi/10.1021/ac…
#JCIM Vol64 Issue7 #MachineLearning #DeepLearning

If you're looking to learn more about applications of free energy calculations, explore The Journal of Physical Chemistry B & #JCIM papers in this exciting #Collection : Applications of Free Energy Calculations to Biomolecular Processes 🔗 go.acs.org/93k

Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy
pubs.acs.org/doi/10.1021/ac…
#JCIM Vol64 Issue7 #MachineLearning #DeepLearning

Thanks Nullius in verba, Thereza, and Fio for having me in the team! It’s been a great experience working with all of you! Looking forward to receiving submissions for this special issue. Finally thanks Ariane for posting it here.😃🤗 Chemistry_IIT Delhi IIT Delhi JCIM & JCTC Journals ACS Publications

New special issue JCIM & JCTC Journals, with editorial from Tarak Karmakar, Nullius in verba and Thereza Soares!
#compchem
pubs.acs.org/doi/full/10.10…

Just published in JCIM & JCTC Journals: how to extract *meaning* from arbitrary high-dim time series data? By using a dynamics based prior, our method outperforms β-VAE & other SOTA. Led by Dedi Wang, supported by DOE Office of Science

Paper: pubs.acs.org/doi/10.1021/ac…
Code: github.com/tiwarylab/Dyna…

MolSHAP: Interpreting Quantitative Structure–Activity Relationships Using Shapley Values of R-Groups #QSAR
pubs.acs.org/doi/10.1021/ac…
Jianyang (Michael) Zeng
#JCIM Vol64 Issue7 #MachineLearning #DeepLearning

Our work on selected non-orthogonal configuration interaction (SNOCI) is officially in the Journal of Chemical Theory and Computation JCIM & JCTC Journals, ACS Publications.
pubs.acs.org/doi/10.1021/ac…
Many thanks to my collaborators Fei Gao and Prof. Gustavo Scuseria Scuseria Research Group

📢 Call for Papers: Applications of Free-Energy Calculations to Biomolecular Processes

Submit your work to this joint Virtual Special Issue from #JCIM JCIM & JCTC Journals and The Journal of Physical Chemistry B by Jul 31. Learn more: go.acs.org/91S

RPI-EDLCN: An Ensemble Deep Learning Framework Based on Capsule Network for ncRNA–Protein Interaction Prediction #RNA
pubs.acs.org/doi/10.1021/ac…
#JCIM Vol64 Issue7 #MachineLearning #DeepLearning

So much noise. Riniker lab @ ETHZ Greg Landrum scour ChEMBL Database data for binding affinity and find wide disagreement, even with “maximal curation”
practicalfragments.blogspot.com/2024/04/the-li…
JCIM & JCTC Journals ACS Publications

#descriptoroftheday #moleculardescriptors #qsar #compchem #alvadesc #alvatips

Molecular spherosity has been proposed in 'Reduced Dimensional Representations of Molecular Structure'. via JCIM & JCTC Journals doi.org/10.1021/ci9704…

Check alvaDesc at: alvascience.com/alvadesc/

FraHMT: A Fragment-Oriented Heterogeneous Graph Molecular Generation Model for Target Proteins
JCIM & JCTC Journals
pubs.acs.org/doi/10.1021/ac…

PLANET: A Multi-objective Graph Neural Network Model for Protein–Ligand Binding Affinity Prediction #Docking
pubs.acs.org/doi/10.1021/ac…
Renxiao Wang
#JCIM Vol64 Issue7 #MachineLearning #DeepLearning

Substituted Oligosaccharides as Protein Mimics: Deep Learning Free Energy Landscapes #MolecularDynamics
pubs.acs.org/doi/10.1021/ac…
#JCIM Vol64 Issue7 #MachineLearning #DeepLearning

Deep Generative Models in De Novo Drug Molecule Generation #DrugDesign #deeplearning
pubs.acs.org/doi/10.1021/ac…
#JCIM Vol64 Issue7 #Review

Application of Artificial Intelligence in Drug–Drug Interactions Prediction: A Review #MachineLearning
pubs.acs.org/doi/10.1021/ac…
#JCIM Vol64 Issue7 #Review

SerotoninAI: Serotonergic System Focused, Artificial Intelligence-Based Application for Drug Discovery #DrugDiscovery #MachineLearning
pubs.acs.org/doi/10.1021/ac…
#JCIM Vol64 Issue7 #ApplicationNote