CDK16抑制剂回归建模突破；AR降解剂AI平台亮相

2026年4月7日来源

← 返回简报69 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13候选52

重点关注

Computer-aided discovery of CDK16 inhibitors: a docking-augmented machine learning regression modelling approach.
pubmed 10.3

Peer-reviewed journal source; Core venue: Journal of Computer-Aided Molecular Design; Domain relevant (4 hits): drug discovery, virtual screening, QSAR, pharmacophore; AIDD core boost (3 hits): drug discovery, virtual screening, pharmacophore; Priority topic: binding and screening
Hybrid Quantum–Machine Learning Workflows for Drug Design, Materials Discovery and Reaction Mechanism Predictions
rss journal 8.5

Peer-reviewed journal source; Domain relevant (4 hits): drug design, drug discovery, binding affinity, virtual screening; AIDD core boost (4 hits): drug design, drug discovery, binding affinity, virtual screening; Priority topic: molecule design
Abstract 4601: Rational design of potent androgen receptor degraders via AI-assisted molecular modeling and validation of anti-tumor efficacy in prostate cancer
semantic scholar 8.5

Peer-reviewed journal source; Domain relevant (3 hits): drug design, binding affinity, molecular docking; AIDD core boost (3 hits): drug design, binding affinity, molecular docking; Priority topic: binding and screening
Abstract 974: AI-driven- structure-based drug discovery and validation of novel compounds as CTLA-4/B7 inhibitors
semantic scholar 8.5

Peer-reviewed journal source; Domain relevant (6 hits): drug discovery, binding affinity, molecular docking, virtual screening; AIDD core boost (5 hits): drug discovery, binding affinity, molecular docking, virtual screening; Priority topic: binding and screening

也值得关注

DUW-MGCA: A Dynamic Uncertainty-Weighted Multi-Granularity Coattention Framework for Protein-Ligand Interaction Prediction from Hybrid QM/MD Data.
pubmed 6.7

Peer-reviewed journal source; Core venue: Journal of Chemical Information; Domain relevant (1 hits): protein-ligand; AIDD core boost (1 hits): protein-ligand; Priority topic: binding and screening
Abstract 6409: AI-accelerated discovery of B7-H3 and DLL3-targeted cyclic peptide radioligands: From library design to preclinical validation
semantic scholar 6.3

Peer-reviewed journal source; Domain relevant (1 hits): drug discovery; AIDD core boost (2 hits): drug discovery, hit discovery; Priority topic: screening and target discovery
Widespread data leakage inflates accuracy and corrupts biomarker discovery in cancer drug response prediction
biorxiv 6.2

Preprint source; Domain relevant (2 hits): biomarker discovery, drug response; AIDD core boost (2 hits): biomarker discovery, drug response; Priority topic: omics and biomarkers
Benchmarking pKa Prediction Algorithms against an Extensive, Public Data Set.
pubmed 6.0

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
Correction: Identification of hub necroptosis-related targets and discovery of potential natural inhibitors in ulcerative colitis based on bioinformatics and computer-aided drug design
rss journal 4.9

Peer-reviewed journal source; Domain relevant (1 hits): drug design; AIDD core boost (1 hits): drug design; Priority topic: molecule design
Correction to: Computational workflow for discovering small molecular binders for shallow binding sites by integrating molecular dynamics simulation, pharmacophore modeling, and machine learning: STAT3 as case study
rss journal 4.6

Peer-reviewed journal source; Domain relevant (1 hits): pharmacophore; AIDD core boost (1 hits): pharmacophore; Priority topic: molecular simulation
Abstract 24: CertisAI Assistant: An agentic AI platform for dynamic preclinical oncology model selection.
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
Abstract 5917: Single-cell profiling of NK cells in chronic myeloid leukemia identifies distinct cell states with gene regulatory signatures associated with differential outcomes after imatinib discontinuation
semantic scholar 4.5

Peer-reviewed journal source; Domain relevant (1 hits): biomarker discovery; AIDD core boost (1 hits): biomarker discovery; Priority topic: omics and biomarkers
Abstract 4181: De-risk targets through mechanism-enabled simulations in the Virtual Lab
semantic scholar 4.5

Peer-reviewed journal source; Domain relevant (1 hits): drug discovery; AIDD core boost (1 hits): drug discovery; Priority topic: omics and biomarkers
Abstract 5477: AI-driven de novo design of miniproteins targeting mutant p53 peptide-MHC-I complex for cancer immunotherapy.
semantic scholar 4.3

Peer-reviewed journal source; Domain relevant (2 hits): therapeutic target, de novo design; Priority topic: molecule design
Abstract 4669: Label free identification of cancer cell death pathways via holotomography and deep learning as an early pharmacodynamic biomarker
semantic scholar 4.3

Peer-reviewed journal source; Domain relevant (1 hits): drug discovery; AIDD core boost (1 hits): drug discovery; Priority topic: translational medicine
MetaGIN: a lightweight framework for molecular property prediction
rss journal 3.3

Peer-reviewed journal source; Domain relevant (1 hits): molecular property prediction; Priority topic: ADMET and developability
Abstract 4404: Diverse VHH antibodies targeting multiple LGR5 epitopes for cancer therapy
semantic scholar 3.2

Peer-reviewed journal source; Domain relevant (1 hits): therapeutic target; Priority topic: biologics design

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
Unravelling Structure‐Based Molecular Activation and Antagonism of Protease‐Activated Receptors for Drug Design
semantic scholar 7.3

Peer-reviewed journal source; Domain relevant (2 hits): drug design, drug discovery; AIDD core boost (2 hits): drug design, drug discovery; Priority topic: molecule design
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
Self-Assembled Nucleolipid G-Quadruplexes Act as Multitarget Decoys for Oncogene Suppression in Pancreatic Cancer
biorxiv 2.6

Preprint source; Domain relevant (1 hits): therapeutic target; Priority topic: binding and screening
De novo design of a peptide ligand for specific affinity purification of human complement C1q
semantic scholar 2.6

Preprint source; Domain relevant (1 hits): de novo design; Priority topic: molecule 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
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
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
Retraction Note: Alkali metal-doped borospherenes M@C4B32 (M = K, Na, and Li) as a highly efficient alternative for the drug delivery
rss journal 1.5

Peer-reviewed journal source