Reproducibility Hub
Recent QSAR and molecular ML papers with gap reports
This corpus is generated from an OpenAlex citation snapshot, filtered for the OpenAlgo QSAR and molecular-property wedge, and paired with generated repository contracts. Pages stay public even when GitHub publication is pending, so researchers can see exactly what is generated, what ran, and what still needs review.
Accepted records
100
Pilot contracts
10
Public repos
0
Window
2023-2026
Corpus controls
Search by title, author, DOI, template, domain, or validation state. The top ten pilot entries have generated repository contracts ready for GitHub publication; the remaining records keep the top-100 manifest validated and ready for batch generation.
Citation snapshot
Source: OpenAlex. Metric: cited_by_count. Snapshot: 2026-05-26.
No PDFs or full-paper text are stored in this manifest. Published repository pages must remain clearly labeled as OpenAlgo-generated unless authors confirm official implementation status.
100 of 100 accepted corpus records
Accurate structure prediction of biomolecular interactions with AlphaFold 3
Josh Abramson et al. · Nature · 2024
- Citations
- 13,038
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
DrugBank 6.0: the DrugBank Knowledgebase for 2024
Craig Knox et al. · Nucleic Acids Research · 2023
- Citations
- 1,454
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
ProTox 3.0: a webserver for the prediction of toxicity of chemicals
Priyanka Banerjee et al. · Nucleic Acids Research · 2024
- Citations
- 1,182
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods
Barbara Zdrazil et al. · Nucleic Acids Research · 2023
- Citations
- 1,137
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Computational approaches streamlining drug discovery
Anastasiia Sadybekov et al. · Nature · 2023
- Citations
- 1,121
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Exploring treatment options in cancer: tumor treatment strategies
Beilei Liu et al. · Signal Transduction and Targeted Therapy · 2024
- Citations
- 933
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
ADMETlab 3.0: an updated comprehensive online ADMET prediction platform enhanced with broader coverage, improved performance, API functionality and decision support
Li Fu et al. · Nucleic Acids Research · 2024
- Citations
- 912
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Small molecule metabolites: discovery of biomarkers and therapeutic targets
Shi Qiu et al. · Signal Transduction and Targeted Therapy · 2023
- Citations
- 778
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Cuproptosis: mechanisms and links with cancers
Jiaming Xie et al. · Molecular Cancer · 2023
- Citations
- 747
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling
Bowen Deng et al. · Nature Machine Intelligence · 2023
- Citations
- 734
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
A Survey of Graph Neural Networks for Recommender Systems: Challenges, Methods, and Directions
Chen Gao et al. · ACM Transactions on Recommender Systems · 2023
- Citations
- 649
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Cellular mitophagy: Mechanism, roles in diseases and small molecule pharmacological regulation
Yingying Lü et al. · Theranostics · 2023
- Citations
- 608
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Chemprop: A Machine Learning Package for Chemical Property Prediction
Esther Heid et al. · Journal of Chemical Information and Modeling · 2023
- Citations
- 495
- Gaps
- 2
- Validation
- Execution only
Confidence: High. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
A review of graph neural networks: concepts, architectures, techniques, challenges, datasets, applications, and future directions
Bharti Khemani et al. · Journal Of Big Data · 2024
- Citations
- 469
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
A Review of Biodegradable Plastics: Chemistry, Applications, Properties, and Future Research Needs
Min Soo Kim et al. · Chemical Reviews · 2023
- Citations
- 449
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Machine Learning Methods for Small Data Challenges in Molecular Science
Bozheng Dou et al. · Chemical Reviews · 2023
- Citations
- 431
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Boltz-2: Towards Accurate and Efficient Binding Affinity Prediction
Saro Passaro et al. · bioRxiv (Cold Spring Harbor Laboratory) · 2025
- Citations
- 382
- Gaps
- 2
- Validation
- Execution only
Confidence: High. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Glycosylation: mechanisms, biological functions and clinical implications
Mengyuan He et al. · Signal Transduction and Targeted Therapy · 2024
- Citations
- 367
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Attention is all you need: utilizing attention in AI-enabled drug discovery
Yang Zhang et al. · Briefings in Bioinformatics · 2023
- Citations
- 358
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Mechanical properties and peculiarities of molecular crystals
Wegood M. Awad et al. · Chemical Society Reviews · 2023
- Citations
- 347
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Engineering protein-based therapeutics through structural and chemical design
Sasha B. Ebrahimi et al. · Nature Communications · 2023
- Citations
- 334
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Biomimetic natural biomaterials for tissue engineering and regenerative medicine: new biosynthesis methods, recent advances, and emerging applications
Shuai Liu et al. · Military Medical Research · 2023
- Citations
- 324
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
New approach methodologies in human regulatory toxicology – Not if, but how and when!
Sebastian Schmeisser et al. · Environment International · 2023
- Citations
- 317
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Integrating QSAR modelling and deep learning in drug discovery: the emergence of deep QSAR
Alexander Tropsha et al. · Nature Reviews Drug Discovery · 2023
- Citations
- 317
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
IMPPAT 2.0: An Enhanced and Expanded Phytochemical Atlas of Indian Medicinal Plants
R.P. Vivek-Ananth et al. · ACS Omega · 2023
- Citations
- 304
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences
Martin Buttenschoen et al. · Chemical Science · 2023
- Citations
- 304
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Deep Learning for Medical Image-Based Cancer Diagnosis
Xiaoyan Jiang et al. · Cancers · 2023
- Citations
- 301
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Design of target specific peptide inhibitors using generative deep learning and molecular dynamics simulations
Sijie Chen et al. · Nature Communications · 2024
- Citations
- 276
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
AI in drug discovery and its clinical relevance
Rizwan Qureshi et al. · Heliyon · 2023
- Citations
- 265
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Uni-Mol: A Universal 3D Molecular Representation Learning Framework
Gengmo Zhou et al. · ChemRxiv · 2023
- Citations
- 262
- Gaps
- 2
- Validation
- Execution only
Confidence: High. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery
Benjamin I. Tingle et al. · Journal of Chemical Information and Modeling · 2023
- Citations
- 255
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Deep-PK: deep learning for small molecule pharmacokinetic and toxicity prediction
Yoochan Myung et al. · Nucleic Acids Research · 2024
- Citations
- 239
- Gaps
- 2
- Validation
- Execution only
Confidence: High. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Artificial intelligence for drug discovery: Resources, methods, and applications
Wei Chen et al. · Molecular Therapy — Nucleic Acids · 2023
- Citations
- 234
- Gaps
- 2
- Validation
- Not published
Confidence: Medium. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Reinvent 4: Modern AI–driven generative molecule design
Hannes H. Loeffler et al. · Journal of Cheminformatics · 2024
- Citations
- 233
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
A Comprehensive Review of Deep Learning: Architectures, Recent Advances, and Applications
Ibomoiye Domor Mienye et al. · Information · 2024
- Citations
- 223
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
ADMET-AI: a machine learning ADMET platform for evaluation of large-scale chemical libraries
Kyle Swanson et al. · Bioinformatics · 2024
- Citations
- 220
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
De novo design of protein interactions with learned surface fingerprints
Pablo Gaínza et al. · Nature · 2023
- Citations
- 220
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
polyBERT: a chemical language model to enable fully machine-driven ultrafast polymer informatics
Christopher Kuenneth et al. · Nature Communications · 2023
- Citations
- 218
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Drug discovery and development: introduction to the general public and patient groups
Natesh Singh et al. · Frontiers in Drug Discovery · 2023
- Citations
- 210
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Chemistry42: An AI-Driven Platform for Molecular Design and Optimization
Yan A. Ivanenkov et al. · Journal of Chemical Information and Modeling · 2023
- Citations
- 193
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Knowledge graph-enhanced molecular contrastive learning with functional prompt
Fang Yin et al. · Nature Machine Intelligence · 2023
- Citations
- 191
- Gaps
- 2
- Validation
- Not published
Confidence: Medium. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
ChatMOF: an artificial intelligence system for predicting and generating metal-organic frameworks using large language models
Yeonghun Kang et al. · Nature Communications · 2024
- Citations
- 183
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
TransPolymer: a Transformer-based language model for polymer property predictions
Changwen Xu et al. · npj Computational Materials · 2023
- Citations
- 182
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Transformer-based deep learning for predicting protein properties in the life sciences
Abel Chandra et al. · eLife · 2023
- Citations
- 182
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
A review of large language models and autonomous agents in chemistry
Mayk Caldas Ramos et al. · Chemical Science · 2024
- Citations
- 181
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
An artificial intelligence accelerated virtual screening platform for drug discovery
Guangfeng Zhou et al. · Nature Communications · 2024
- Citations
- 176
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
A general model to predict small molecule substrates of enzymes based on machine and deep learning
Alexander Kroll et al. · Nature Communications · 2023
- Citations
- 171
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Turnover number predictions for kinetically uncharacterized enzymes using machine and deep learning
Alexander Kroll et al. · Nature Communications · 2023
- Citations
- 168
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials
Peter Eastman et al. · Scientific Data · 2023
- Citations
- 161
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
DynamicBind: predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model
Wei Lu et al. · Nature Communications · 2024
- Citations
- 161
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Dual synergistic inhibition of COX and LOX by potential chemicals from Indian daily spices investigated through detailed computational studies
Mithun Rudrapal et al. · Scientific Reports · 2023
- Citations
- 159
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking
Zhenhua Wu et al. · Nature Communications · 2023
- Citations
- 157
- Gaps
- 2
- Validation
- Benchmark partial
Confidence: High. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
A systematic study of key elements underlying molecular property prediction
Jianyuan Deng et al. · Nature Communications · 2023
- Citations
- 157
- Gaps
- 2
- Validation
- Benchmark partial
Confidence: High. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Leveraging molecular structure and bioactivity with chemical language models for de novo drug design
Michaël Moret et al. · Nature Communications · 2023
- Citations
- 156
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
MOFormer: Self-Supervised Transformer Model for Metal–Organic Framework Property Prediction
Zhonglin Cao et al. · Journal of the American Chemical Society · 2023
- Citations
- 153
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
BindingDB in 2024: a FAIR knowledgebase of protein-small molecule binding data
Tiqing Liu et al. · Nucleic Acids Research · 2024
- Citations
- 153
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Advancing Computational Toxicology by Interpretable Machine Learning
Xuelian Jia et al. · Environmental Science & Technology · 2023
- Citations
- 150
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Hierarchical Molecular Graph Self-Supervised Learning for property prediction
Xuan Zang et al. · Communications Chemistry · 2023
- Citations
- 149
- Gaps
- 2
- Validation
- Not published
Confidence: Medium. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Application of Machine Learning in Material Synthesis and Property Prediction
Guannan Huang et al. · Materials · 2023
- Citations
- 146
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Advanced Methods for Natural Products Discovery: Bioactivity Screening, Dereplication, Metabolomics Profiling, Genomic Sequencing, Databases and Informatic Tools, and Structure Elucidation
Susana P. Gaudêncio et al. · Marine Drugs · 2023
- Citations
- 141
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Generative artificial intelligence in drug discovery: basic framework, recent advances, challenges, and opportunities
Amit Gangwal et al. · Frontiers in Pharmacology · 2024
- Citations
- 140
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Artificial Intelligence and Machine Learning in Pharmacological Research: Bridging the Gap Between Data and Drug Discovery
Shruti Singh et al. · Cureus · 2023
- Citations
- 140
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Artificial intelligence and machine learning disciplines with the potential to improve the nanotoxicology and nanomedicine fields: a comprehensive review
Ajay Vikram Singh et al. · Archives of Toxicology · 2023
- Citations
- 139
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
admetSAR3.0: a comprehensive platform for exploration, prediction and optimization of chemical ADMET properties
Yaxin Gu et al. · Nucleic Acids Research · 2024
- Citations
- 138
- Gaps
- 2
- Validation
- Not published
Confidence: Medium. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Regression Transformer enables concurrent sequence regression and generation for molecular language modelling
Jannis Born et al. · Nature Machine Intelligence · 2023
- Citations
- 133
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Chemistry-Informed Machine Learning for Polymer Electrolyte Discovery
Gabriel Bradford et al. · ACS Central Science · 2023
- Citations
- 133
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
A dual diffusion model enables 3D molecule generation and lead optimization based on target pockets
Lei Huang et al. · Nature Communications · 2024
- Citations
- 127
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
On the use of real-world datasets for reaction yield prediction
Mandana Saebi et al. · Chemical Science · 2023
- Citations
- 127
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
A knowledge-guided pre-training framework for improving molecular representation learning
Han Li et al. · Nature Communications · 2023
- Citations
- 126
- Gaps
- 2
- Validation
- Benchmark partial
Confidence: High. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Exploring the Potential of Bioactive Peptides: From Natural Sources to Therapeutics
Kruttika Purohit et al. · International Journal of Molecular Sciences · 2024
- Citations
- 126
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Practical guidelines for the use of gradient boosting for molecular property prediction
Davide Boldini et al. · Journal of Cheminformatics · 2023
- Citations
- 121
- Gaps
- 2
- Validation
- Not published
Confidence: Medium. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
<scp>DCAMCP</scp> : A deep learning model based on capsule network and attention mechanism for molecular carcinogenicity prediction
Zhe Chen et al. · Journal of Cellular and Molecular Medicine · 2023
- Citations
- 120
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
UniDL4BioPep: a universal deep learning architecture for binary classification in peptide bioactivity
Zhenjiao Du et al. · Briefings in Bioinformatics · 2023
- Citations
- 120
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Recent Advances in Machine-Learning-Based Chemoinformatics: A Comprehensive Review
Sarfaraz K. Niazi et al. · International Journal of Molecular Sciences · 2023
- Citations
- 119
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
AI is a viable alternative to high throughput screening: a 318-target study
The Atomwise AIMS Program et al. · Scientific Reports · 2024
- Citations
- 119
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Computer-aided multi-objective optimization in small molecule discovery
Jenna C. Fromer et al. · Patterns · 2023
- Citations
- 118
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Advances in Artificial Intelligence (AI)-assisted approaches in drug screening
Samvedna Singh et al. · Artificial Intelligence Chemistry · 2023
- Citations
- 116
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
High-Throughput Screening of Natural Product and Synthetic Molecule Libraries for Antibacterial Drug Discovery
Navid J. Ayon et al. · Metabolites · 2023
- Citations
- 116
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
MELLODDY: Cross-pharma Federated Learning at Unprecedented Scale Unlocks Benefits in QSAR without Compromising Proprietary Information
Wouter Heyndrickx et al. · Journal of Chemical Information and Modeling · 2023
- Citations
- 108
- Gaps
- 2
- Validation
- Benchmark partial
Confidence: High. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
A machine learning approach for corrosion small datasets
T. Sutojo et al. · npj Materials Degradation · 2023
- Citations
- 107
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Advancing Drug Safety in Drug Development: Bridging Computational Predictions for Enhanced Toxicity Prediction
Ana M B Amorim et al. · Chemical Research in Toxicology · 2024
- Citations
- 105
- Gaps
- 2
- Validation
- Not published
Confidence: High. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Explainable Artificial Intelligence for Drug Discovery and Development: A Comprehensive Survey
Roohallah Alizadehsani et al. · IEEE Access · 2024
- Citations
- 99
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Accurate clinical toxicity prediction using multi-task deep neural nets and contrastive molecular explanations
Bhanushee Sharma et al. · Scientific Reports · 2023
- Citations
- 97
- Gaps
- 2
- Validation
- Not published
Confidence: High. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
A dual graph neural network for drug–drug interactions prediction based on molecular structure and interactions
Mei Ma et al. · PLoS Computational Biology · 2023
- Citations
- 96
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Drug repositioning based on weighted local information augmented graph neural network
Yajie Meng et al. · Briefings in Bioinformatics · 2023
- Citations
- 95
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Polymer Informatics at Scale with Multitask Graph Neural Networks
Rishi Gurnani et al. · Chemistry of Materials · 2023
- Citations
- 94
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Comprehensive evaluation of deep and graph learning on drug–drug interactions prediction
Xuan Lin et al. · Briefings in Bioinformatics · 2023
- Citations
- 92
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Explaining Blood–Brain Barrier Permeability of Small Molecules by Integrated Analysis of Different Transport Mechanisms
Fleur M.G. Cornelissen et al. · Journal of Medicinal Chemistry · 2023
- Citations
- 92
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Design and Prediction of Aptamers Assisted by In Silico Methods
Su Jin Lee et al. · Biomedicines · 2023
- Citations
- 92
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Uncovering the mechanism of resveratrol in the treatment of diabetic kidney disease based on network pharmacology, molecular docking, and experimental validation
Shengnan Chen et al. · Journal of Translational Medicine · 2023
- Citations
- 92
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Computational pharmacology and computational chemistry of 4-hydroxyisoleucine: Physicochemical, pharmacokinetic, and DFT-based approaches
Imad Ahmad et al. · Frontiers in Chemistry · 2023
- Citations
- 91
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Accelerated enzyme engineering by machine-learning guided cell-free expression
Grant M. Landwehr et al. · Nature Communications · 2025
- Citations
- 91
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Phytochemicals in Drug Discovery—A Confluence of Tradition and Innovation
Patience Chihomvu et al. · International Journal of Molecular Sciences · 2024
- Citations
- 89
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Synthesis of Iron Oxide Nanoparticles from <i>Madhuca indica</i> Plant Extract and Assessment of Their Cytotoxic, Antioxidant, Anti-Inflammatory, and Anti-Diabetic Properties via Different Nanoinformatics Approaches
Muhammad Aqib Shabbir et al. · ACS Omega · 2023
- Citations
- 85
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
MvMRL: a multi-view molecular representation learning method for molecular property prediction
Ru Zhang et al. · Briefings in Bioinformatics · 2024
- Citations
- 83
- Gaps
- 2
- Validation
- Not published
Confidence: Medium. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Integrative computational approaches for discovery and evaluation of lead compound for drug design
Utkarsha Naithani et al. · Frontiers in Drug Discovery · 2024
- Citations
- 82
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Review of machine learning and deep learning models for toxicity prediction
Wenjing Guo et al. · Experimental Biology and Medicine · 2023
- Citations
- 81
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
A pharmacophore-guided deep learning approach for bioactive molecular generation
Huimin Zhu et al. · Nature Communications · 2023
- Citations
- 78
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Characterizing Uncertainty in Machine Learning for Chemistry
Esther Heid et al. · Journal of Chemical Information and Modeling · 2023
- Citations
- 76
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Factors Determining the Susceptibility of Fish to Effects of Human Pharmaceuticals
Chrisna Matthee et al. · Environmental Science & Technology · 2023
- Citations
- 72
- Gaps
- 2
- Validation
- Not published
Confidence: Low. Accepted from the OpenAlex query snapshot after QSAR/molecular ML term filtering, then ranked by citation count.
Translate your own paper
Use the hub as a review aid, then bring your own DOI or PDF into the OpenAlgo translation workflow for extraction, gap analysis, generated Python artifacts, and validation.