QSAR到虚拟筛选演进：回顾40年CADD关键突破

2026年4月12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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A Novel Perspective In Drug Design And Drug Discovery (4d) With Computer-Aided Drug Design (Cadd): A Review
semantic scholar 8.5

Peer-reviewed journal source; Domain relevant (7 hits): drug design, drug discovery, molecular docking, virtual screening; AIDD core boost (5 hits): drug design, drug discovery, molecular docking, virtual screening; Priority topic: binding and screening

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Structure-Based and Stability-Validated Prioritization of BACE1 Inhibitors Integrating Meta-Ensemble QSAR and Molecular Dynamics
biorxiv 5.0

Preprint source; Domain relevant (2 hits): ADMET, QSAR; AIDD core boost (1 hits): ADMET; Priority topic: binding and screening

候选论文

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
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
Small-molecule activators of the Staphylococcus aureus ClpC/ClpP AAA+ protease
biorxiv 2.5

Preprint source; Domain relevant (1 hits): drug target; Priority topic: ADMET and developability
Repurposed small molecule toxin inhibitors neutralise a diversity of venoms from the Neotropical viperid snake genus Bothrops
biorxiv 2.5

Preprint source; Domain relevant (1 hits): small molecule; Priority topic: biologics design
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
A scalable multimodal graph neural network for drug combination response prediction.
pubmed 1.5

Peer-reviewed journal source
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
Publisher Correction: Titanium butoxide sol–gel structures are stabilized through water and alcohol via weak interactions: a DFT‑QTAIM study
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
Improved cryo-EM reconstruction of sub-50 kDa complexes using 2D template matching
biorxiv 1.4

Preprint source; Priority topic: structure modeling
African Pan Genome Contigs Expose Biologically Relevant Sequence Still Hidden from Human Reference Frameworks
biorxiv 1.4

Preprint source; Priority topic: omics and biomarkers
Coherent Cross-modal Generation of Synthetic Biomedical Data to Advance Multimodal Precision Medicine
biorxiv 1.4

Preprint source; Priority topic: omics and biomarkers
COMPASS: A Web-Based COMPosite Activity Scoring System to Navigate Health and Disease Through Deterministic Digital Biomarkers
biorxiv 1.4

Preprint source; Priority topic: omics and biomarkers