Medicinal chemistry & drug discovery
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- Mol-JEPA: A multimodal Joint Embedding Predictive Architecture for Molecules
- A protein–foldamer supramolecular synthon for self-assembled hybrid architectures
- Robust out-of-distribution prediction of Buchwald–Hartwig reactions
- Foreword
- Integrating Artificial Intelligence Into Drug Discovery From Medicinal Plants: Current Applications and Infrastructural Challenges
- Transformers for molecular property prediction: domain adaptation efficiently improves performance
- Reliability of AI Methods in Drug Discovery: Evaluation of Boltz-2 for Structure and Binding Affinity Prediction
- Autonomous bioisosteric replacement for multi-property optimization in drug design
- UniPert-G2CP bridges genetic and chemical screens from molecular representation to phenotype modeling
- An Experimentally Validated Structure-Based Virtual Screening Approach to Identify Nucleotide-Binding Protein Inhibitors as a New Source of Kinase Inhibitors
- A comprehensive review of small molecule drugs approved by the FDA in 2025: advance and prospect
- Flow matching for reaction pathway generation
- Water Sorption Behavior and Humidity-Control Ability of Calcined Sugarcane Bagasse–Derived Porous Carbon for Biomass Valorization
- RetroAgent: Harnessing LLMs to Search Over Structured Memory for Agentic Retrosynthesis Planning
- PeptiVerse: A unified platform for therapeutic peptide property prediction
- A machine learning benchmarking framework for lipid nanoparticle transfection efficiency prediction
- Advancing In Silico Drug Design with Bayesian Refinement of AlphaFold Models
- Scaling SMILES-Based Chemical Language Models for Therapeutic Peptide Engineering
- Navigating chemical-linguistic sharing space with heterogeneous molecular encoding
- MolMiner: Toward Controllable, Three‐Dimensional‐Aware, Fragment‐Based Molecular Design
- FLOWR.ROOT – A flow matching-based foundation model for joint multi-purpose structure-aware 3D ligand generation and affinity prediction
- V-SYNTHES2—the next generation tool for structure-based virtual screening of giga-scale chemical spaces
- Identifying and Addressing Systematic Data Leakage in Protein-Ligand Affinity Benchmarks
- Count your bits: fingerprint benchmarking to assess broad chemical space representation
- Artificial Intelligence in drug discovery and development: current landscape, challenges, and future perspectives