ArticleInternational journal of molecular sciences2025
LSA-DDI: Learning Stereochemistry-Aware Drug Interactions via 3D Feature Fusion and Contrastive Cross-Attention.
Article in International journal of molecular sciences, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed.
- Article
- Graph-Based Machine Learning for Predicting Drug-Drug Interactions: A Systematic Review.Pharmaceuticals (Basel, Switzerland) · 2026Review
- Recent Developments and Structure-Activity Relationships of BRAF Inhibitors for Cancer Drug Discovery.Archiv der Pharmazie · 2026Review
- Green synthesis of silver and zinc oxide nanoparticles for SERS-based detection of resonant fluorescent molecules.RSC advances · 2026Article
- Helenalin: a multifaceted sesquiterpene lactone with diverse biological activities-an integrative pharmacological and computational evidence.Naunyn-Schmiedeberg's archives of pharmacology · 2026Review
- Discovering interpretable drug formulation behavior patterns via a mechanistic-augmented conditional variational autoencoder.Scientific reports · 2026Article
- Guided immunotherapy for residual solid tumor: integrating platelets and CAR T cells to reduce post-surgical recurrence.Biomarker research · 2026Review
- Toward Explainable Precision Nephrology: Machine Learning-Based Chronic Kidney Disease Prediction.Biomedicines · 2026Article
- Harnessing CAR-NK cells against multiple myeloma: current landscape and future directions.Molecular biology reports · 2026Review
- Therapeutic Applications of Natural Products in Biomedicine and Pharmacotherapy.Life (Basel, Switzerland) · 2026Review
- Determination of the Florfenicol drug solubility in supercritical COScientific reports · 2026Article
- Therapeutic rewiring of ceRNA networks: a computational pipeline for drug repurposing in acute kidney injury via circRNA-miRNA-mRNA axis disruption.Human genomics · 2026Review
- Synthesis and biological evaluation of 6-hydroxychromone based thiosemicarbazones as potential antidiabetic and antioxidant agents.Scientific reports · 2026Article
- On machine learning based QSPR analysis of amphetamine derivatives using regression models.Scientific reports · 2026Article
- Impact of the national centralized volume-based procurement policy on antihypertensive drug procurement, price, and volume in Guangxi: an interrupted time series analysis of procurement data.Frontiers in pharmacology · 2026Article
- The role of multimodality in clinical disease diagnosis: advances, challenges, and opportunities.Frontiers in public health · 2026Review
- Article
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Authors and funding
3 authors.
Funding
Abstract
Accurate prediction of drug-drug interactions (DDIs) is essential for ensuring medication safety and optimizing combination-therapy strategies. However, existing DDI models face limitations in handling interactions related to stereochemistry and precisely locating drug interaction sites. These limitations reduce the prediction accuracy for conformation-dependent interactions and the interpretability of molecular mechanisms, potentially posing risks to clinical safety. To address these challenges, we introduce LSA-DDI, a Spatial-Contrastive-Attention-Based Drug-Drug Interaction framework. Our 3D feature extraction method captures the spatial structure of molecules through three features-coordinates, distances, and angles-and fuses them to enhance the model of molecular spatial structures. Concurrently, we design and implement a Dynamic Feature Exchange (DFE) mechanism that dynamically regulates the flow of information across modalities via an attention mechanism, achieving bidirectional enhancement and semantic alignment of 2D topological and 3D spatial structure features. Additionally, we incorporate a dynamic temperature-regulated multiscale contrastive learning framework that effectively aligns multiscale features and enhances the model's generalizability. Experiments conducted on public drug databases under both warm-start and cold-start scenarios demonstrated that LSA-DDI achieved competitive performance, with consistent improvements over existing methods.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.