神经网络秒级预测卤素-π作用能，误差<0.4 kcal/mol

2026年4月15日来源

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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。

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Expanding and Enhancing Neural Network-Based QM-AI Models for the Accurate Prediction of Halogen-π Interaction Energies in Protein Contexts.
acs journal 8.6

Peer-reviewed journal source; Core venue: Journal of Chemical Information; 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; Core AIDD task

也值得关注

Efficient generation of epitope-targeted de novo antibodies with Germinal
biorxiv 6.0

Preprint source; Top institution: Stanford; Domain relevant (2 hits): de novo design, antibody design; AIDD core boost (1 hits): antibody design; Priority topic: biologics design; AIDD supporting task
MolMem: Memory-Augmented Agentic Reinforcement Learning for Sample-Efficient Molecular Optimization
arxiv 5.2

Preprint source; Code available; Domain relevant (1 hits): drug discovery; AIDD core boost (1 hits): drug discovery; Priority topic: molecule design; Core AIDD task; Editorial cap: preprint needs stronger score or institution signal for featured; Editorial cap: weaker preprint with limited AIDD signal defaults to candidate
Scaffold-Conditioned Preference Triplets for Controllable Molecular Optimization with Large Language Models
arxiv 3.6

Preprint source; Domain relevant (1 hits): drug discovery; AIDD core boost (1 hits): drug discovery; Priority topic: molecule design; Core AIDD task; Editorial cap: preprint needs stronger score or institution signal for featured; Editorial cap: weaker preprint with limited AIDD signal defaults to candidate

候选论文

High-resolution cryo-EM structures of small protein-ligand complexes near the theoretical size limit.
pubmed 7.8

Peer-reviewed journal source; Elite venue: Nature; Domain relevant (2 hits): protein-ligand, drug screening; AIDD core boost (1 hits): protein-ligand; Priority topic: binding and screening; Core AIDD task
Dysregulation of macrophage lipid metabolism underlies intracellular bacterial neuroinvasion.
pubmed 6.8

Peer-reviewed journal source; Top institution: Chinese Academy of Sciences; Elite venue: Nature; Domain relevant (1 hits): therapeutic target; Priority topic: ADMET and developability; Core AIDD task
Unveiling the potential of zingerone-1,2,3-triazole derivatives as dual anticancer and COX-2 inhibitor: design, synthesis, and biological assessments.
pubmed 6.8

Peer-reviewed journal source; Domain relevant (2 hits): molecular docking, ADMET; AIDD core boost (2 hits): molecular docking, ADMET; Priority topic: ADMET and developability; Core AIDD task
Trem2 exacerbates ischemic brain injury through Gpnmb in a photothrombotic stroke model.
pubmed 6.6

Peer-reviewed journal source; Top institution: Chinese Academy of Sciences; Elite venue: Proceedings of the National Academy of Sciences of the United States of America; Domain relevant (1 hits): therapeutic target; Priority topic: translational medicine; General methodology
A Systematic Benchmark Study of Free Energy Methods for Quantifying Light-Responsive Binding Affinities of Photoswitchable Antagonists of Beta-Adrenergic Receptors.
acs journal 6.2

Peer-reviewed journal source; Core venue: Journal of Medicinal Chemistry; Domain relevant (1 hits): binding affinity; AIDD core boost (1 hits): binding affinity; Priority topic: binding and screening; Core AIDD task; Editorial cap: core venue article promoted to notable pending stronger editorial value; Editorial cap: ACS article lacks explicit AI-method signal
CHK2-USP37 axis stabilizes FOXO4 to sustain senescence and evade apoptosis.
pubmed 5.4

Peer-reviewed journal source; Elite venue: Proceedings of the National Academy of Sciences of the United States of America; Domain relevant (1 hits): therapeutic target; Priority topic: binding and screening; Core AIDD task
Revisiting the Robin-Day Classification through Switchable Electronic States in Multimetallic Vanadium Oxides.
pubmed 4.0

Peer-reviewed journal source; Elite venue: Journal of the American Chemical Society
Transient Aggregation-Prone States in Disordered Proteins as Therapeutic Targets: The Amyloid-β Case.
acs journal 3.8

Peer-reviewed journal source; Core venue: Journal of Chemical Information; Priority topic: binding and screening; Core AIDD task; Editorial cap: core venue article promoted to notable pending stronger editorial value; Editorial cap: ACS article lacks explicit AI-method signal
Converting 1,1-Bisborylalkanes into 1,2-Bisborylalkanes Enabled by Iron Ligand-to-Metal Charge Transfer (LMCT) Photocatalysis.
pubmed 1.5

Peer-reviewed journal source