ZINC-22─A Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery

Cited by (315)

Items 301–315 of 315

1. Bridging the Theory–Experiment Gap in Vibrational Spectra for Molecular Structure Elucidation
   Shijie Tao, Ledu Wang, Yi Feng, Song Wang, Wei Hu, Jun Jiang, Meng Huang · 2026 · Precision Chemistry
2. A Systematic Evaluation of Molecule Generation Models for De Novo Drug Design: From Benchmarks to Practical Insights
   Xinrui Xu, X. L. Wang, Dan Luo, Sisi Yuan, Xuan Lin · 2026 · Journal of Chemical Information and Modeling
3. The Korea Chemical Bank: Over 25 years of national chemical infrastructure alongside KRICT 's 50‐year journey
   Seul-Gee Hwang, Su‐Min Kang, Soon Hee Hwang, Yuri Lee, Suyoun Lee, Ho‐jin Kwon, 유순종, Soo Hee Kim, Eun Suk An, Sun Ho Kim et al. · 2026 · Bulletin of the Korean Chemical Society
4. Chemical language models for early-stage drug discovery: applications, pitfalls, and future directions
   Abdallah Abou Hajal · 2026 · Journal of Computer-Aided Molecular Design
5. Drug-Like, Shape Profiling and Diversity Assessment of the Molport in-Stock Compound Database
   Andrea Altieri, Normunds Kinne, Andrievs Auzins, Ratis Brodezonoks, Martin Razuks-Ebels, Artis Ērglis, Ieva Kluga, Jānis Ošlejs, Kristine Skulme, Kristaps Boss et al. · 2026 · Journal of Chemical Information and Modeling
6. Quantum-compatible AutoDock grid scoring for multi-receptor, multi-ligand, and multi-pose protein-ligand evaluation
   Pei‐Kun Yang · 2026 · Journal of Molecular Graphics and Modelling
7. Artificial intelligence in drug discovery: Integrating data, models, and mechanisms for next-generation therapeutics
   Rajashekar Korutla, Tanisha Garg, Shridhar Sunilkumar Pol, Venkatesh Shivandi, Samuel Gnanam, Kumara Swamy Padari, Saeed Amal · 2026 · Artificial Intelligence in the Life Sciences
8. Drugging the Undruggable in Oncology: Structural Computation, Machine Learning, and Generative AI for Historically Intractable Targets
   Mikołaj Stańczak, Sarfaraz K. Niazi · 2026 · Pharmaceuticals
9. When Colloids Look Like Leads: Preventing Aggregation‑Driven False Discovery in Computational and Experimental Screening of Natural Product Compounds
   Youssef Hariri, Hassan Nasser, Fatima Zahra · 2025 · International Journal of Pharmaceutical and Phytopharmacological Research
10. Generation of Tailorable Multi‐Property Molecules via Multimodal Spectral Fusion Evolution
    Shijie Tao, Meng Huang, Ledu Wang, Shuo Feng, Yulan Han, Jing He, Yan Huang, Zijin Jia, Donglai Zhou, Yi Feng et al. · 2026 · Angewandte Chemie International Edition
11. Machine Learning and Molecular Docking-Based Screening of Novel VEGFR-2 Inhibitors
    Haoran Fei · 2026 · International Conference on Biomedical Engineering and Bioinformatics for Health (ICBEBH)
12. Structure-based discovery of a novel Granzyme A (GZMA) inhibitor for autism spectrum disorder through integrative transcriptomics, virtual screening, and long-timescale molecular dynamics simulations
    Metab Alharbi, Abdulrahman Alshammari, Othman Al Shabanah, Mohammed Mufadhe Alanazi, Ahmed Altuwaijri, Abdullah F. Alasmari, Talal Alshammari · 2026 · PLoS ONE
13. Computational drug screening for drug-resistant tuberculosis: advances, challenges, and future perspectives
    ShanShan Hu, Xiaoyu Li, Zahra Batool, Xin Zheng, Jiajia Dong, Chi Zhang, Yin Yang, Bairong Shen · 2026 · Frontiers in Pharmacology
14. BindingDB Entry 50019587: Structure-based virtual screening discovers potent and selective adenosine A
    BindingDB · 2024 · UC San Diego
15. Discovery of Novel HDAC8 Inhibitors Through Shape-Based Virtual Screening: Experimental Validation and Characterization of a Promising Quinoline-Based Hit Scaffold
    Adriana Gargano, Aday González‐Bakker, Adrián Puerta, Valentina Maggisano, Stefania Bulotta, Roberta Rocca, José M. Padrón, Stefano Alcaro · 2026 · International Journal of Molecular Sciences