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2026年4月18日来源

← 返回简报24 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。

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DCBK: A Fragment-Based Hybrid Simulation and Machine Learning Framework for Predicting Ligand Dissociation Kinetics
biorxiv 7.3

Preprint source; Domain relevant (3 hits): drug discovery, protein-ligand, lead optimization; AIDD core boost (3 hits): drug discovery, lead optimization, protein-ligand; Priority topic: molecule design; Core AIDD task; Editorial cap: preprint needs stronger score or institution signal for featured
Examining Genetic Variants Associated with FOXP1 Syndrome through Molecular Dynamics of Its DNA-Binding Domain and Self-Organizing Maps.
acs journal 6.2

Peer-reviewed journal source; Core venue: Journal of Chemical Information; Domain relevant (1 hits): molecular docking; AIDD core boost (1 hits): molecular docking; Priority topic: binding and screening; Core AIDD task; Editorial cap: core venue article promoted to notable pending stronger editorial value
HARVEST: Unlocking the Dark Bioactivity Data of Pharmaceutical Patents via Agentic AI
biorxiv 4.5

Preprint source; Domain relevant (2 hits): protein-ligand, structure-activity relationship; AIDD core boost (1 hits): protein-ligand; Priority topic: binding and screening; Core AIDD task; Editorial cap: preprint needs stronger score or institution signal for featured
Enhancing success rates in therapeutic antibody design through generative models
rss journal 4.3

Peer-reviewed journal source; Domain relevant (1 hits): antibody design; AIDD core boost (1 hits): antibody design; Priority topic: biologics design; AIDD supporting task
Integrating glycosylation in de novo protein design with ReGlyco Binder Design Filter
biorxiv 2.0

Preprint source; Domain relevant (1 hits): de novo design; Priority topic: protein engineering; AIDD supporting 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

ELMO2 is a therapeutic vulnerability in mesenchymal-like and drug-resistant non-small cell lung cancer.
pubmed 6.9

Peer-reviewed journal source; Top institution: Shanghai Jiao Tong University; Elite venue: Nature; Domain relevant (1 hits): therapeutic target; Priority topic: binding and screening; Core AIDD task
Discovery of actinators, actin-derived bioactive peptides that modulate cytoskeleton and actin-related cellular activities.
pubmed 6.9

Peer-reviewed journal source; Elite venue: Science; Domain relevant (1 hits): molecular docking; AIDD core boost (1 hits): molecular docking; Priority topic: binding and screening; Core AIDD task
Mll5 haploinsufficiency attenuates microglial phagocytosis through dysregulated TREM2-SGK3-GSK3β signaling and recapitulates ASD-like behaviors in mice.
pubmed 6.8

Peer-reviewed journal source; Top institution: Tsinghua; Elite venue: Nature; Domain relevant (1 hits): therapeutic target; Priority topic: ADMET and developability; Core AIDD task
Design, synthesis, and antidiabetic activity of new furan-clubbed 1,2,3-triazole derivatives as α-glucosidase inhibitors.
pubmed 6.8

Peer-reviewed journal source; Domain relevant (2 hits): binding affinity, molecular docking; AIDD core boost (2 hits): binding affinity, molecular docking; Priority topic: binding and screening; Core AIDD task
Perirhinal cortex gains control of hippocampal seizures via broad downstream circuits in male mouse models.
pubmed 6.4

Peer-reviewed journal source; Top institution: Zhejiang University; Elite venue: Nature; Domain relevant (1 hits): therapeutic target
Inhibition of VEGF165-Induced Angiogenesis by Gold Nanoparticles through HQGQH as the Primary Binding Site.
acs journal 6.2

Peer-reviewed journal source; 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; Editorial cap: ACS article lacks explicit AI-method signal
Discovery of Potent Benzoselenazinone-Based DprE1 Inhibitors: A Novel Selenium-Containing Scaffold with Superior Anti-TB Activity and Pharmacokinetic Properties.
acs journal 6.1

Peer-reviewed journal source; Core venue: Journal of Medicinal Chemistry; Domain relevant (1 hits): drug discovery; AIDD core boost (1 hits): drug discovery; 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
Directing the Two-Dimensional Assembly of Polyoxometalates via Surface Chemistry.
pubmed 6.0

Peer-reviewed journal source; Top institution: Tsinghua; Elite venue: Journal of the American Chemical Society; Priority topic: molecule design; Core AIDD task
Molecular basis of CXC chemokine receptor 3 ligand multispecificity.
pubmed 6.0

Peer-reviewed journal source; Top institution: Genentech; Elite venue: Science; Priority topic: binding and screening; Core AIDD task
A Novel Pyrrole Acylsulfonamide, Compound 42, as a Dual URAT1/GLUT9 Inhibitor: Potent Urate-Lowering Efficacy, Reduced Off-Target Effects, and Promising Druggability for Hyperuricemia.
acs journal 5.2

Peer-reviewed journal source; Top institution: Peking University; 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
Aberrant laminin signaling drives melanocyte dedifferentiation and unveils a tractable therapeutic target in vitiligo.
pubmed 4.9

Peer-reviewed journal source; Elite venue: Nature; Domain relevant (1 hits): therapeutic target
Discovery of INCB191358: A Potent and Selective DGKα/ζ Dual Inhibitor.
acs journal 4.6

Peer-reviewed journal source; Core venue: Journal of Medicinal Chemistry; Domain relevant (1 hits): 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
Discovery of an Endonuclease G-inhibitory Ku80-peptide protecting against leukemogenic rearrangements at the MLL breakpoint cluster.
pubmed 4.5

Peer-reviewed journal source; Elite venue: Nature; Priority topic: binding and screening; Core AIDD task
A cell-permeable nanobody to restore F508del cystic fibrosis transmembrane conductance regulator activity.
pubmed 4.4

Peer-reviewed journal source; Elite venue: Nature; Priority topic: biologics design; AIDD supporting task
Stereochemical Aspects in the Context of the Structure-Activity Relationship of Chlorido[N,N'-bis(chloro/bromosalicylidene)-1,2-diphenyl-1,2-diaminoethane]iron(III) Complexes.
acs journal 4.2

Peer-reviewed journal source; Core venue: Journal of Medicinal Chemistry; Domain relevant (1 hits): structure-activity relationship; Editorial cap: core venue article promoted to notable pending stronger editorial value; Editorial cap: ACS title pattern looks like traditional medicinal chemistry rather than AI-native AIDD
Rational Design, Synthesis, and Biological Evaluation of Potent, Highly Selective 1,2,4-Oxadiazole-Based S1PR1 Agonists for UC Treatment.
acs journal 4.2

Peer-reviewed journal source; Core venue: Journal of Medicinal Chemistry; Domain relevant (1 hits): therapeutic target; Editorial cap: core venue article promoted to notable pending stronger editorial value; Editorial cap: ACS article lacks explicit AI-method signal
Probing Bowl-to-Bowl Inversion in Enantiopure Subphthalocyanines: Cofacial SN2 vs SN1 Pathways at a Tetracoordinate Boron Center.
pubmed 4.0

Peer-reviewed journal source; Elite venue: Journal of the American Chemical Society
Defining a Chemical Space of π-Conjugated Hydrocarbons by Unit-Based Construction.
acs journal 3.8

Peer-reviewed journal source; Core venue: Journal of Chemical Information; Priority topic: molecule design; Core AIDD task; Editorial cap: core venue article promoted to notable pending stronger editorial value; Editorial cap: ACS article lacks explicit AI-method signal
Homoleptic and Heteroleptic Carbones L1-C-L2.
pubmed 1.5

Peer-reviewed journal source