RL-GA Balances Drug Properties; AI Blockers Cut Rat Pain; 80 % Linkers Pass

Apr 17, 2026Sources

Featured receives full write-ups, Notable gets short mentions, and Candidate remains visible for manual review instead of being hidden.

Featured4Notable1Candidate11

Featured

A Reinforcement Learning-Guided Genetic Algorithm Integrating Medicinal Chemistry-Inspired Molecular Transformations.
acs journal 11.3

Peer-reviewed journal source; Core venue: Journal of Chemical Information; Code available on GitHub; Domain relevant (6 hits): drug discovery, molecular docking, molecular generation, de novo design; AIDD core boost (5 hits): drug discovery, molecular docking, lead optimization, hit identification; Priority topic: molecule design; Core AIDD task
The identification of potent nonopioid analgesics and their potential for perioperative use.
pubmed 9.3

Peer-reviewed journal source; Elite venue: Proceedings of the National Academy of Sciences of the United States of America; Domain relevant (2 hits): drug design, drug discovery; AIDD core boost (2 hits): drug design, drug discovery; Priority topic: molecule design; Core AIDD task
LinkLlama: Enabling Large Language Model for Chemically Reasonable Linker Design
biorxiv 8.8

Preprint source; Top institution: UC Berkeley; Domain relevant (3 hits): drug discovery, molecular docking, scaffold hopping; AIDD core boost (3 hits): drug discovery, molecular docking, scaffold hopping; Priority topic: binding and screening; Core AIDD task
Rise of AI Technologies in Virtual Screening.
acs journal 8.6

Peer-reviewed journal source; Core venue: Journal of Chemical Information; Domain relevant (2 hits): virtual screening, protein-ligand; AIDD core boost (2 hits): virtual screening, protein-ligand; Priority topic: binding and screening; Core AIDD task; Editorial cap: ACS title pattern looks like traditional medicinal chemistry rather than AI-native AIDD

Also Worth Noting

Highly Accurate Estimation of the Fold Accuracy of Protein Structural Models
biorxiv 5.0

Preprint source; Top institution: Zhejiang University; Domain relevant (1 hits): drug discovery; AIDD core boost (1 hits): drug discovery; Priority topic: structure modeling; Core AIDD task; Editorial cap: weaker preprint with limited AIDD signal defaults to candidate

Candidate

SAFR: Enabling Fragment-Based Drug Discovery with a Synthetic Binding Pose Data Set.
acs journal 9.8

Peer-reviewed journal source; Core venue: Journal of Chemical Information; Domain relevant (5 hits): drug discovery, protein-ligand, scaffold hopping, lead optimization; AIDD core boost (4 hits): drug discovery, lead optimization, protein-ligand, scaffold hopping; Priority topic: binding and screening; Core AIDD task; Editorial cap: ACS article lacks explicit AI-method signal
Zinc chloride-catalyzed synthesis of indole-based α-aminophosphonates with potent antimicrobial and anticancer activities: in vitro and in silico evaluation.
pubmed 6.8

Peer-reviewed journal source; Domain relevant (2 hits): molecular docking, ADMET; AIDD core boost (2 hits): molecular docking, ADMET; Priority topic: binding and screening; Core AIDD task
Vagal nerve TRPV3 regulates sedative-mediated appeasement.
pubmed 5.8

Peer-reviewed journal source; Top institution: Zhejiang University; Elite venue: Proceedings of the National Academy of Sciences of the United States of America; Priority topic: structure modeling; Core AIDD task
Interlocked Woven COFs as Molecular Metamaterials with Snap-through and Jamming Mechanics.
pubmed 5.5

Peer-reviewed journal source; Top institution: University of Illinois; Elite venue: Journal of the American Chemical Society
Integrated computational and biological assessment of novel piperazine and piperidine-substituted 1,2,4-oxadiazoles for lung cancer therapy.
pubmed 4.4

Peer-reviewed journal source; Domain relevant (1 hits): molecular docking; AIDD core boost (1 hits): molecular docking; Priority topic: binding and screening; Core AIDD task
Novel pyrimidine-triazole conjugates for targeted inhibition of EGFR: synthesis and biological evaluation.
pubmed 4.4

Peer-reviewed journal source; Domain relevant (1 hits): molecular docking; AIDD core boost (1 hits): molecular docking; Priority topic: binding and screening; Core AIDD task
Programming Heterofunctional Active Sites via In Situ Reticular Editing of Metal-Macrocyclic Frameworks.
pubmed 4.3

Peer-reviewed journal source; Elite venue: Journal of the American Chemical Society; Priority topic: structure modeling; Core AIDD task
Quantitative and mutational analysis of soluble HIV-1 Vpu and calmodulin interactions
biorxiv 3.6

Preprint source; Domain relevant (1 hits): binding affinity; AIDD core boost (1 hits): binding affinity; Priority topic: binding and screening; Core AIDD task; Editorial cap: preprint needs stronger score or institution signal for featured; Editorial cap: weaker preprint with limited AIDD signal defaults to candidate
Coherent cross-modal generation of synthetic biomedical data to advance multimodal precision medicine.
pubmed 3.5

Peer-reviewed journal source; Core venue: PLOS Computational Biology; Priority topic: omics and biomarkers; Foundation layer; Editorial cap: core venue article promoted to notable pending stronger editorial value
Machine Learning Prediction for Fe(II) Spin-Crossover Complex in the Same Spin State Using Geometrical and Topological Descriptors.
acs journal 3.3

Peer-reviewed journal source; Core venue: Journal of Chemical Information; Editorial cap: core venue article promoted to notable pending stronger editorial value
Recent advances in the design and development of small molecules against Lpx enzymes for mitigating Pseudomonas aeruginosa infections.
pubmed 1.5

Peer-reviewed journal source