柔性口袋生成框架YuelDesign登刊，合成反馈重塑分子设计

2026年4月9日来源

← 返回简报56 篇候选论文

Featured 是长篇解读，Notable 是简要入选，Candidate 公开保留在候选池中，便于人工复核。

精选4关注1候选51

重点关注

A diffusion-based framework for designing molecules in flexible protein pockets.
pubmed 11.0

Peer-reviewed journal source; Elite venue: Science; Domain relevant (3 hits): drug discovery, molecular generation, protein-ligand; AIDD core boost (3 hits): drug discovery, protein-ligand, molecular generation; Priority topic: molecule design
Synthesizability via reward engineering: expanding generative molecular design into synthetic space.
pubmed 11.0

Peer-reviewed journal source; Top institution: AstraZeneca; Elite venue: Science; Domain relevant (3 hits): drug discovery, medicinal chemistry, SAR; AIDD core boost (1 hits): drug discovery; Priority topic: molecule design
Open-Source Molecular Docking and AI-Augmented Structure-Based Drug Design: Current Workflows, Challenges, and Opportunities
semantic scholar 8.5

Peer-reviewed journal source; Domain relevant (5 hits): drug design, drug discovery, structure-based drug design, molecular docking; AIDD core boost (6 hits): drug design, drug discovery, structure-based drug design, molecular docking; Priority topic: binding and screening
A Novel Perspective In Drug Design And Drug Discovery (4d) With Computer-Aided Drug Design (Cadd): A Review
semantic scholar 8.5

Peer-reviewed journal source; Domain relevant (7 hits): drug design, drug discovery, molecular docking, virtual screening; AIDD core boost (5 hits): drug design, drug discovery, molecular docking, virtual screening; Priority topic: binding and screening

也值得关注

When Does Context Help? A Systematic Study of Target-Conditional Molecular Property Prediction
arxiv 5.0

Preprint source; Elite venue: Science; Domain relevant (1 hits): molecular property prediction; Priority topic: ADMET and developability

候选论文

Abstract 2425: Engineering SIRPα conformational plasticity to reveal a cryptic pocket suitable for structure-based drug design
semantic scholar 8.8

Peer-reviewed journal source; Top institution: Roche; Domain relevant (2 hits): drug design, structure-based drug design; AIDD core boost (2 hits): drug design, structure-based drug design; Priority topic: molecule design
Abstract 3423: Integrating PDX and PDX-derived organoid platforms to enhance translational drug discovery in breast cancer
semantic scholar 8.1

Peer-reviewed journal source; Domain relevant (3 hits): drug discovery, biomarker discovery, drug response; AIDD core boost (3 hits): drug discovery, biomarker discovery, drug response; Priority topic: omics and biomarkers
Abstract 4190: A scalable, proteome-wide protein profiling platform with absolute quantification of 1000 proteins to power oncologic drug discovery pipelines
semantic scholar 8.1

Peer-reviewed journal source; Domain relevant (3 hits): drug discovery, biomarker discovery, drug screening; AIDD core boost (2 hits): drug discovery, biomarker discovery; Priority topic: omics and biomarkers
Abstract 3223: Chromatin profiling from formalin-fixed paraffin-embedded samples for biomarker discovery
semantic scholar 6.9

Peer-reviewed journal source; Domain relevant (2 hits): biomarker discovery, drug response; AIDD core boost (2 hits): biomarker discovery, drug response; Priority topic: omics and biomarkers
Abstract 6343: Integrative analysis of proteomic, transcriptomic, and FACS-based surface marker data for ADC target discovery in cancer cell lines
semantic scholar 6.9

Peer-reviewed journal source; Domain relevant (2 hits): drug discovery, biomarker discovery; AIDD core boost (2 hits): drug discovery, biomarker discovery; Priority topic: omics and biomarkers
Abstract 481: Drug sensitivity profiling of oncology drugs reveals candidate therapeutic targets in uterine leiomyoma subtypes.
semantic scholar 6.9

Peer-reviewed journal source; Domain relevant (2 hits): drug discovery, drug response; AIDD core boost (2 hits): drug discovery, drug response; Priority topic: omics and biomarkers
Abstract 5887: Profiling of reversible and covalent HER2 kinase inhibitors for anti-tumor activity and broader biological effects to evaluate selectivity and functional activity
semantic scholar 6.7

Peer-reviewed journal source; Elite venue: Cell Systems; Domain relevant (2 hits): therapeutic target, small molecule; Priority topic: ADMET and developability
Abstract 5156: Development of FBXW7 binders for targeted protein degradation
semantic scholar 5.8

Peer-reviewed journal source; Domain relevant (2 hits): binding affinity, small molecule; AIDD core boost (1 hits): binding affinity; Priority topic: binding and screening
Abstract 5703: Profiling osteosarcoma convergent evolution and molecular adaptations through patient-derived organoid drug-screening
semantic scholar 5.4

Peer-reviewed journal source; Domain relevant (2 hits): biomarker discovery, drug screening; AIDD core boost (1 hits): biomarker discovery; Priority topic: omics and biomarkers
Boronic Acid-substituted Benzimidazole Derivatives and Their Supramolecular Hybrid System Formed with Glutathione-functionalized Graphene Quantum Dots: Synthesis, Antimicrobial Activities and Molecular Docking Calculations
rss journal 4.9

Peer-reviewed journal source; Domain relevant (1 hits): molecular docking; AIDD core boost (1 hits): molecular docking; Priority topic: binding and screening
Abstract 1609: Unlocking pMHC target space for next generation T cell engagers in oncology and autoimmunity
semantic scholar 4.7

Peer-reviewed journal source; Domain relevant (1 hits): drug discovery; AIDD core boost (1 hits): drug discovery; Priority topic: biologics design
Abstract 6677: Multiplexed imaging and AI-guided analysis reveal immune landscape diversity across multiple cancer types
semantic scholar 4.7

Peer-reviewed journal source; Domain relevant (1 hits): drug discovery; AIDD core boost (1 hits): drug discovery; Priority topic: biologics design
Abstract 7700: Secretomic profiling of triple-negative breast cancer media using Mag-Net™ HP
semantic scholar 4.5

Peer-reviewed journal source; Domain relevant (1 hits): drug response; AIDD core boost (1 hits): drug response; Priority topic: omics and biomarkers
Journal of Computer-Aided Molecular Design
rss journal 4.3

Peer-reviewed journal source; Core venue: Journal of Computer-Aided Molecular Design; Priority topic: molecule design
DTIBFAI: drug-target interaction prediction based on BERT and feature augment of Informer
rss journal 4.0

Peer-reviewed journal source; AIDD core boost (1 hits): drug-target interaction; Priority topic: binding and screening
Abstract 5843: Beyond viability: Post treatment single cell and spatial transcriptomic profiling in mixtures of PRISM barcoded cancer cell lines
semantic scholar 3.2

Peer-reviewed journal source; Domain relevant (1 hits): phenotypic profiling; Priority topic: biologics design
Abstract 6401: A translational screening platform with AI integration for clinically predictive discovery of safe and effective macropinocytosis-dependent cancer therapeutics
semantic scholar 2.4

Peer-reviewed journal source; Priority topic: screening and target discovery
Structural mechanism of Necrocide 1 activation of human TRPM4 that triggers necrosis by sodium overload
biorxiv 2.4

Preprint source; Domain relevant (1 hits): small molecule; Priority topic: structure modeling
Correction: Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design
rss journal 2.3

Peer-reviewed journal source; Priority topic: biologics design
Abstract 2759: An innovative AI-based platform for antibody stability improvement and affinity optimization.
semantic scholar 2.3

Peer-reviewed journal source; Priority topic: biologics design
Abstract 6406: Accelerating selective cancer ligand discovery through an accessible phage display analysis suite
semantic scholar 2.1

Peer-reviewed journal source; Priority topic: omics and biomarkers
AdapGNN: enhancing the explainability of GNN models in molecular properties prediction
rss journal 1.5

Peer-reviewed journal source
Survey on recent progress of AI for chemistry: methods, applications, and opportunities
rss journal 1.5

Peer-reviewed journal source
Future-oriented precision creation: recent advances in the intelligent design and synthesis of fine chemicals
rss journal 1.5

Peer-reviewed journal source
Developing Quantum Chemical Topology for Polypeptide Charge Distributions Using Kohn-Sham One-electron Potential
rss journal 1.5

Peer-reviewed journal source
Multi-scale revolution of artificial intelligence in chemical industry
rss journal 1.5

Peer-reviewed journal source
A tunable explicit nonlinear MPC for a vehicle considering improved path tracking performance and computational efficiency
rss journal 1.5

Peer-reviewed journal source
Germany in pharmacology publishing: 192 articles with 1367 citations in Naunyn–Schmiedeberg’s Archives vs. 16,775 articles with 274,225 citations elsewhere
rss journal 1.5

Peer-reviewed journal source
Expanding the sequence spaces of synthetic binding protein using deep learning-based framework ProteinMPNN
rss journal 1.5

Peer-reviewed journal source
Correction: Exploring DrugCentral: from molecular structures to clinical effects
rss journal 1.5

Peer-reviewed journal source
Correction to: Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theory
rss journal 1.5

Peer-reviewed journal source
Keyword Extraction: A Modern Perspective
rss journal 1.5

Peer-reviewed journal source
Towards Exploring Large Molecular Space: An Efficient Chemical Genetic Algorithm
rss journal 1.5

Peer-reviewed journal source
Publisher Correction: Titanium butoxide sol–gel structures are stabilized through water and alcohol via weak interactions: a DFT‑QTAIM study
rss journal 1.5

Peer-reviewed journal source
Retraction Note: Electronic and optical structural manipulation of NbS2 defects under strain: first-principles calculations
rss journal 1.5

Peer-reviewed journal source
Chemistry and potential applications of multifunctional polymer nanocomposite coatings: A review
rss journal 1.5

Peer-reviewed journal source
Retraction Note: DFT-based computational investigation of the structural, electronic, and thermoelectric properties of transition-metal hydride VH
rss journal 1.5

Peer-reviewed journal source
Patterns and mechanisms of programmed cell death in bloom-forming
rss journal 1.5

Peer-reviewed journal source
Tailoring Molecular Architecture: Charge-transfer Cocrystals Based on TCNQ in Advanced Electrical, Magnetic, and Photo-thermal Applications
rss journal 1.5

Peer-reviewed journal source
Decoding radical scavenging: a review of computational chemistry approaches to antioxidant mechanisms
rss journal 1.5

Peer-reviewed journal source
Preparation of Mo
rss journal 1.5

Peer-reviewed journal source
Artificial intelligence-driven predictive modeling of multi-functional carbon nanotube infused smart cement for structural reinforcement and real-time damage sensing
rss journal 1.5

Peer-reviewed journal source
Retraction Note: Theory guided engineering of zeolite adsorbents for acaricide residue adsorption from the environment
rss journal 1.5

Peer-reviewed journal source
Exploring multifaceted roles of metformin in therapeutic applications, mechanistic insights, and innovations in drug delivery systems across biological contexts: a systematic review
rss journal 1.5

Peer-reviewed journal source
Review of damping composite materials and structures involving self-healing constituents
rss journal 1.5

Peer-reviewed journal source
Environmental implications of Si
rss journal 1.5

Peer-reviewed journal source
Correction to: Constructing,
rss journal 1.5

Peer-reviewed journal source
Retraction Note: Monitoring of COS, SO
rss journal 1.5

Peer-reviewed journal source
Correction to: First principle calculations of Janus 2D‑TiSSe as an anodic electrode in batteries of lithium, sodium, and magnesium ions
rss journal 1.5

Peer-reviewed journal source
Retraction Note: The ability of twisted nanographene for removal of Pb
rss journal 1.5

Peer-reviewed journal source
The BOS-Lig Dataset: Accurate Ligand Charges from a Consensus Approach for 66,810 Experimentally Synthesized Ligands
arxiv 0.8

Preprint source