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Modeling Enzyme Reaction and Mutation by Direct Machine Learning/Molecular Mechanics Simulations #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

#HighlightOfTheWeek Simulations of nonequilibrium self-assembly. Gili Bisker #compchem pubs.acs.org/doi/10.1021/ac…

SELFprot: Effective and Efficient Multitask Finetuning Methods for Protein Parameter Prediction pubs.acs.org/doi/10.1021/ac… Thomas Coudrat CSIRO #JCIM Vol65 Issue7 #MachineLearning #DeepLearning

ChiGNN: Interpretable Algorithm Framework of Molecular Chiral Knowledge-Embedding and Stereosensitive Property Prediction pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue7 #MachineLearning #DeepLearning

Application of Deep Learning to Predict the Persistence, Bioaccumulation, and Toxicity of Pharmaceuticals pubs.acs.org/doi/10.1021/ac… Dominga Evangelista Rachael Skyner Mattia Bernetti Marinella Roberti Maria-Laura Bolognesi UNIBO B2F2 PhD Program Università di Bologna #JCIM Vol65 Issue7 #MachineLearning #DeepLearning

Leveraging Transfer Learning for Predicting Protein–Small-Molecule Interaction Predictions pubs.acs.org/doi/10.1021/ac… Dokholyan Laboratory #JCIM Vol65 Issue7 #MachineLearning #DeepLearning

Predicting Fluorescence Emission Wavelengths and Quantum Yields via Machine Learning pubs.acs.org/doi/10.1021/ac… Itamar Borges Jr #JCIM Vol65 Issue7 #MachineLearning #DeepLearning

Deep-Learning Potential Molecular Dynamics Study on Nanopolycrystalline Al–Er Alloys: Effects of Er Concentration, Grain Boundary Segregation, and Grain Size on Plastic Deformation #MolecularDynamics pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue7 #MachineLearning #DeepLearning

A Specialized and Enhanced Deep Generation Model for Active Molecular Design Targeting Kinases Guided by Affinity Prediction Models and Reinforcement Learning pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue7 #MachineLearning #DeepLearning

Multitarget Natural Compounds for Ischemic Stroke Treatment: Integration of Deep Learning Prediction and Experimental Validation pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue7 #MachineLearning #DeepLearning

MFF-nDA: A Computational Model for ncRNA–Disease Association Prediction Based on Multimodule Fusion #ncRNA pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue7 #MachineLearning #DeepLearning

Prediction of Chromatographic Retention Time of a Small Molecule from SMILES Representation Using a Hybrid Transformer-LSTM Model #SMILES pubs.acs.org/doi/10.1021/ac… Sargol Mazraedoost #JCIM Vol65 Issue7 #MachineLearning #DeepLearning

CPPCGM: A Highly Efficient Sequence-Based Tool for Simultaneously Identifying and Generating Cell-Penetrating Peptides pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue7 #MachineLearning #DeepLearning

Application of Large Language Models in Drug-Induced Osteotoxicity Prediction #LLMs pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue7 #MachineLearning #DeepLearning

Accurate Prediction of CRISPR/Cas13a Guide Activity Using Feature Selection and Deep Learning #DeepLearning pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue7 #ChemicalInformation

Understanding Conformation Importance in Data-Driven Property Prediction Models pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue7 #ChemicalInformation

This Special Issue of #JCTC aims to highlight the interdisciplinary nature of computational research in optoelectronic materials and its role in advancing new methodologies. Explore the Special Issue: go.acs.org/czF

CGsmiles: A Versatile Line Notation for Molecular Representations across Multiple Resolutions pubs.acs.org/doi/10.1021/ac… Fabian Grunewald Leif Seute Riccardo Alessandri 🇺🇦 HITS #JCIM Vol65 Issue7 #ChemicalInformation

Enhanced Regioselectivity Prediction of sp2 C–H Halogenation via Negative Data Augmentation and Multimodel Integration pubs.acs.org/doi/10.1021/ac… Jia #JCIM Vol65 Issue7 #ChemicalInformation

Estimation of Absolute Binding Free Energies for Drugs That Bind Multiple Proteins #ABFE #FEP #DFT pubs.acs.org/doi/10.1021/ac… Erik Lindahl - eriklindahl.bsky.social #JCIM Vol65 Issue7 #compchem