Journal of Chemical Information and Modeling: Latest Articles (ACS Publications) · Scour

[ASAP] Transient Aggregation-Prone States in Disordered Proteins as Therapeutic Targets: The Amyloid-β Case

[ASAP] Predicting Miscibility of Ionic Liquids in Binary Mixtures

[ASAP] Expanding and Enhancing Neural Network-Based QM-AI Models for the Accurate Prediction of Halogen-π Interaction Energies in Protein Contexts

[ASAP] A Multimodal Sequence-to-Sequence Model for Automatic Assignment of ATC Codes in Drug Discovery and Repurposing

[ASAP] De Novo Molecular Design via Shape-Constrained Diffusion Models

[ASAP] ToxCML: A Hybrid mfCoQ-RASAR-Based Platform Integrating Consensus QSAR and Read-Across for Comprehensive Multi-End Point Toxicity Assessment

[ASAP] Biophysical Modeling Elucidates Mechanistic Principles for Rational Molecular Glue Design

[ASAP] Exploring Chemoinformatics Aspects of Few-Shot Meta-Learning by Example of an Infinite Dilution Activity Coefficient in Ionic Liquid Prediction

[ASAP] TripKa: Accurate and Scalable Acid–Base Dissociation Property Prediction via Triplet Interaction Networks and Physical Knowledge

[ASAP] Heavy Metal Directly Blocks Potassium Channels: An Experimental and Theoretical Approach

[ASAP] OGTFinder: A Curated Growth Temperature Data Set and Its Application To Predict Optimal Growth Temperatures of Bacteria and Archaea

[ASAP] Development, Evaluation and Application of a Multi-Representation Fusion Model for Accurate Prediction of Per- and Polyfluoroalkyl Substance (PFAS) Bindi...

[ASAP] Struct2Query: Structure-Guided Virtual Screening via Composite-Molecule ROCS Queries Derived from Protein Pocket Similarity

[ASAP] DWPL-GCNMF: Structure-Aware Dynamic Weighted Pseudo-Label Learning for Adverse Drug Reaction Prediction

[ASAP] Enzyme Reset: Water-Mediated Tautomerization Restores the Catalytic Asparagine in Protein O-Fucosyltransferase 1

[ASAP] The Disordered JM Motif in RTKs Promotes Classical DFGout Conformation Formation via the Dynamic Effect

[ASAP] Machine Learning Potential-Enabled Platform for the In Silico Design of Functional Organic Molecular Crystals

[ASAP] TriPDCL: A Tri-Pathway Prototype-Driven Contrastive Learning Framework for Cross-Modality Single-Cell Integration

[ASAP] Lipopolysaccharide–Phospholipid Separation in the Outer Membrane Vesicle Model Promotes Preferential Binding of Antimicrobial Peptides at Lipid Interface...

[ASAP] Stoichiometric Modeling and Stability Analysis of Synthesis of Alkane Reactions Using PINNs with PDFP Optimization: Applications in Pharmaceutical, Rubbe...

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