形状扩散+BRADSHAW四轮迭代，ERAP1抑制剂设计成功率分别提升25%与4倍

2026年4月14日来源

← 返回简报16 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2关注5候选9

重点关注

De Novo Molecular Design via Shape-Constrained Diffusion Models.
acs journal 10.1

Peer-reviewed journal source; Top institution: Sun Yat-sen University; Core venue: Journal of Chemical Information; Domain relevant (2 hits): molecular generation, scaffold hopping; AIDD core boost (2 hits): scaffold hopping, molecular generation; Priority topic: molecule design; Core AIDD task
Automated Molecular Design in BRADSHAW, Applied to the Optimization of ERAP1 Inhibitors.
acs journal 8.6

Peer-reviewed journal source; Top institution: GSK; Core venue: Journal of Medicinal Chemistry; Domain relevant (2 hits): molecular generation, medicinal chemistry; AIDD core boost (1 hits): molecular generation; Priority topic: molecule design; Core AIDD task

也值得关注

Development, Evaluation and Application of a Multi-Representation Fusion Model for Accurate Prediction of Per- and Polyfluoroalkyl Substance (PFAS) Binding to Plasma Proteins.
acs journal 7.7

Peer-reviewed journal source; Top institution: Sun Yat-sen University; Core venue: Journal of Chemical Information; 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
ToxCML: A Hybrid mfCoQ-RASAR-Based Platform Integrating Consensus QSAR and Read-Across for Comprehensive Multi-End Point Toxicity Assessment.
acs journal 7.0

Peer-reviewed journal source; Top institution: Meta; Core venue: Journal of Chemical Information; Domain relevant (2 hits): QSAR, structure-activity relationship; Priority topic: ADMET and developability; Core AIDD task; Editorial cap: core venue article promoted to notable pending stronger editorial value; Editorial cap: ACS article lacks explicit AI-method signal
CAGenMol: Condition-Aware Diffusion Language Model for Goal-Directed Molecular Generation
arxiv 6.0

Preprint source; Domain relevant (2 hits): binding affinity, molecular generation; AIDD core boost (2 hits): binding affinity, molecular generation; Priority topic: molecule design; Core AIDD task; Editorial cap: preprint needs stronger score or institution signal for featured
A Multimodal Sequence-to-Sequence Model for Automatic Assignment of ATC Codes in Drug Discovery and Repurposing.
acs journal 5.8

Peer-reviewed journal source; Core venue: Journal of Chemical Information; Domain relevant (1 hits): drug discovery; AIDD core boost (1 hits): drug discovery; Priority topic: general AIDD; General methodology; Editorial cap: core venue article promoted to notable pending stronger editorial value
A sequence knowledge-guided deep learning method for single-cell multi-omics translation.
pubmed 5.7

Peer-reviewed journal source; Top institution: Chinese Academy of Sciences; Domain relevant (1 hits): biomarker discovery; AIDD core boost (1 hits): biomarker discovery; Priority topic: omics and biomarkers; Foundation layer

候选论文

Optimization of METTL3 Inhibitors for the Treatment of Solid Tumors and AML.
acs journal 6.1

Peer-reviewed journal source; Core venue: Journal of Medicinal Chemistry; Domain relevant (1 hits): lead optimization; AIDD core boost (1 hits): lead optimization; Priority topic: ADMET and developability; Core AIDD task; Editorial cap: core venue article promoted to notable pending stronger editorial value; Editorial cap: ACS article lacks explicit AI-method signal
Intraovarian injection of securinine stimulates the growth of small ovarian follicles by reducing stromal suppression.
pubmed 5.2

Peer-reviewed journal source; Elite venue: Nature; Domain relevant (1 hits): small molecule; Priority topic: omics and biomarkers; Foundation layer
mRNA m6A modifications and the RNA-binding protein YTHDF1 affect translational control in both normal and pathological learning.
pubmed 4.9

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
Exploring Chemoinformatics Aspects of Few-Shot Meta-Learning by Example of an Infinite Dilution Activity Coefficient in Ionic Liquid Prediction.
acs journal 4.6

Peer-reviewed journal source; Core venue: Journal of Chemical Information; Domain relevant (1 hits): molecular property prediction; Priority topic: ADMET and developability; Core AIDD task; Editorial cap: core venue article promoted to notable pending stronger editorial value
Exploring functional transitions of the 2'-dG riboswitch aptamer.
pubmed 4.3

Peer-reviewed journal source; Elite venue: Proceedings of the National Academy of Sciences of the United States of America; Priority topic: molecular simulation; Foundation layer
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
Herpes simplex virus 1 harboring poly(T) DNA sequences as a key ligand for AIM2 inflammasome activation and host defense.
pubmed 4.0

Peer-reviewed journal source; Elite venue: Nature
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
Structural basis of drug efflux by the staphylococcal efflux pump QacA
biorxiv 1.1

Preprint source; Priority topic: molecular simulation; General methodology; Editorial cap: preprint needs stronger score or institution signal for featured; Editorial cap: weaker preprint with limited AIDD signal defaults to candidate