RL扩散模型口袋采样+GNN原子贡献标记

2026年4月16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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Steering semi-flexible molecular diffusion model for structure-based drug design with reinforcement learning.
pubmed 10.5

Peer-reviewed journal source; Elite venue: Science; Domain relevant (3 hits): drug design, structure-based drug design, molecular generation; AIDD core boost (3 hits): drug design, structure-based drug design, molecular generation; Priority topic: molecule design; Core AIDD task
Explainability Methods from Machine Learning Detect Important Drugs' Atoms in Drug-Target Interactions.
acs journal 10.1

Peer-reviewed journal source; Top institution: Max Planck; Core venue: Journal of Chemical Information; Domain relevant (2 hits): drug discovery, protein-ligand; AIDD core boost (2 hits): drug discovery, protein-ligand; Priority topic: binding and screening; Core AIDD task

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BOAT: Navigating the Sea of In Silico Predictors for Antibody Design via Multi-Objective Bayesian Optimization
arxiv 7.2

Preprint source; Domain relevant (3 hits): drug discovery, antibody design, lead optimization; AIDD core boost (3 hits): drug discovery, lead optimization, antibody design; Priority topic: biologics design; AIDD supporting task; Editorial cap: preprint needs stronger score or institution signal for featured
DualGPT-AB: a dual-stage generative optimization framework for therapeutic antibody design
rss journal 6.7

Peer-reviewed journal source; Domain relevant (2 hits): binding affinity, antibody design; AIDD core boost (2 hits): binding affinity, antibody design; Priority topic: biologics design; AIDD supporting task
PRiMeFlow: Capturing Complex Expression Heterogeneity in Perturbation Response Modelling
arxiv 4.3

Preprint source; Domain relevant (2 hits): drug discovery, small molecule; AIDD core boost (1 hits): drug discovery; Priority topic: omics and biomarkers; Foundation layer; Editorial cap: preprint needs stronger score or institution signal for featured

候选论文

Self-adjuvanting α-helical polypeptide simultaneously delivers neoantigen mRNAs and activates dendritic cells to eradicate tumors.
pubmed 8.4

Peer-reviewed journal source; Top institution: Cambridge; Elite venue: Proceedings of the National Academy of Sciences of the United States of America; Domain relevant (1 hits): molecular docking; AIDD core boost (1 hits): molecular docking; Priority topic: binding and screening; 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
PPP1R3G-RIPK1-ZBP1 axis activates early-stage apoptosis and late-stage necroptosis to promote doxorubicin-induced cardiotoxicity.
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
MAISNet: A Multi-Species Integrated Graph Neural Network for Acetylcholinesterase Inhibitor Screening.
pubmed 4.8

Peer-reviewed journal source; Core venue: Bioinformatics; Code available on GitHub; Editorial cap: core venue article promoted to notable pending stronger editorial value
Evolutionary-based remodeling of ABA receptors reveals the structural basis of hormone perception and regulation.
pubmed 4.0

Peer-reviewed journal source; Elite venue: Proceedings of the National Academy of Sciences of the United States of America
Enantioselective Palladium-Catalyzed Intermolecular Four-Component Acylcarbonylation of Alkenes: A Modular Approach to Chiral γ-Keto Esters.
pubmed 4.0

Peer-reviewed journal source; Elite venue: Journal of the American Chemical Society
Role of the Character of the Excited State of Singly Reduced Rh2(II,II) Intermediates on Photocatalytic Activity.
pubmed 4.0

Peer-reviewed journal source; Elite venue: Journal of the American Chemical Society
Novel EP2 Antagonist Attenuates Microgliosis and Memory Deficits in Pilocarpine-Induced Status Epilepticus Mice.
acs journal 3.7

Peer-reviewed journal source; Core venue: Journal of Medicinal Chemistry; 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
The antineoplastic and therapeutic effects of quinoline compounds against ehrlich ascites carcinoma in mice.
pubmed 2.0

Peer-reviewed journal source; Priority topic: binding and screening; Core AIDD task