ArticleChemical science2023
AlphaFold accelerates artificial intelligence powered drug discovery: efficient discovery of a novel CDK20 small molecule inhibitor.
Article in Chemical science, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 129 papers.
What it found
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The trial behind it
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Who cites it
129 citing papers in PubMed.
- A small-molecule TNIK inhibitor targets fibrosis in preclinical and clinical models.Nature biotechnology · 2025Trial
- AI-Driven Synthesis in Medicinal Chemistry: Integrating Large Language Models, Robotic Automation, and Sustainability Metrics to Accelerate Drug Discovery.Medicinal research reviews · 2026Review
- A critical appraisal of structure-based virtual screening, binding free energy methods, and AI-driven molecular design across the evolving computational landscape of drug discovery.Journal of computer-aided molecular design · 2026Review
- Reimagining computational macromolecular modeling: AI-driven approaches.Biophysical journal · 2026Review
- Cyclins and Cyclin-Dependent Kinases: Structure, Biological Functions, and Innovative Targeting Strategies in Cancer.MedComm · 2026Review
- Applications of Artificial Intelligence in Cancer Diagnosis and Treatment.Cancer medicine · 2026Review
- AI-Predicted Model-Guided Rebuilding of the Experimental Structure of Mouse δ-Aminolevulinic Acid Dehydratase.International journal of molecular sciences · 2026Article
- Deep generative models for 3D structure-based drug design and molecular optimisation: a comprehensive survey.Journal of computer-aided molecular design · 2026Review
- Repurposing apremilast for alzheimer's disease: multitarget modulation of cAMP‑PI3K/Akt-GSK‑3β and NF‑κB signaling.Metabolic brain disease · 2026Review
- Target identification and assessment in the era of AI.Nature reviews. Drug discovery · 2026Review
- Lessons From Drug Discovery for Cryoprotective Agent Design: An AI-Oriented Perspective.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Quantum chemical optimization and residue-specific stabilization of CDK20 inhibitors in hepatocellular carcinoma.Molecular diversity · 2026Article
- More protein-ligand data are needed for AlphaFold-like models to enable drug discovery.Current opinion in structural biology · 2026Review
- Computer-aided structural modeling and drug discovery for G-protein-coupled receptors in the age of artificial intelligence.Current opinion in structural biology · 2026Review
- Exploring the conformational landscape of adenylate kinase and beyond with protein folding models.Scientific reports · 2026Article
- Integrative Multi-Omics Analysis Prioritizes Candidate Therapeutic Targets for Primary Open-Angle Glaucoma.International journal of molecular sciences · 2026Article
- A Risk-Tiered Validation Framework for Artificial Intelligence in Drug Discovery: From Reproducibility to Clinical Translation.International journal of molecular sciences · 2026Review
- Recent Advances in Computer-Aided Drug Design and Drug Discovery.Molecules (Basel, Switzerland) · 2026Article
- Artificial Intelligence in Drug Discovery and Development: Raising Quality per Decision.Pharmacopsychiatry · 2026Review
- From Algorithms to Assets: A Comprehensive Review of AI's Role in Preclinical Drug Discovery and the Hurdles to Clinical Translation.Pharmaceuticals (Basel, Switzerland) · 2026Review
69 more citing papers are in PubMed but not listed here.
Corrections and comments
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Authors and funding
24 authors.
Funding
Abstract
The application of artificial intelligence (AI) has been considered a revolutionary change in drug discovery and development. In 2020, the AlphaFold computer program predicted protein structures for the whole human genome, which has been considered a remarkable breakthrough in both AI applications and structural biology. Despite the varying confidence levels, these predicted structures could still significantly contribute to structure-based drug design of novel targets, especially the ones with no or limited structural information. In this work, we successfully applied AlphaFold to our end-to-end AI-powered drug discovery engines, including a biocomputational platform PandaOmics and a generative chemistry platform Chemistry42. A novel hit molecule against a novel target without an experimental structure was identified, starting from target selection towards hit identification, in a cost- and time-efficient manner. PandaOmics provided the protein of interest for the treatment of hepatocellular carcinoma (HCC) and Chemistry42 generated the molecules based on the structure predicted by AlphaFold, and the selected molecules were synthesized and tested in biological assays. Through this approach, we identified a small molecule hit compound for cyclin-dependent kinase 20 (CDK20) with a binding constant Kd value of 9.2 ± 0.5 μM (
Identifiers
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.