ArticleJournal of chemical information and modeling2022
Selective Inhibitor Design for Kinase Homologs Using Multiobjective Monte Carlo Tree Search.
Article in Journal of chemical information and modeling, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- Molecular Design with Artificial Intelligence: Progress and Perspectives for Small Molecules.Chemical reviews · 2026Review
- Reinforcement learning-based generative artificial intelligence for novel pesticide design.Journal of advanced research · 2025Article
- Deep Generative AI for Multi-Target Therapeutic Design: Toward Self-Improving Drug Discovery Framework.International journal of molecular sciences · 2025Review
- Leveraging artificial intelligence and machine learning in kinase inhibitor development: advances, challenges, and future prospects.RSC medicinal chemistry · 2025Review
- A Multi-Objective Molecular Generation Method Based on Pareto Algorithm and Monte Carlo Tree Search.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025Article
- Large language models open new way of AI-assisted molecule design for chemists.Journal of cheminformatics · 2025Article
- A data-driven generative strategy to avoid reward hacking in multi-objective molecular design.Nature communications · 2025Article
- Application of Artificial Intelligence-Based Approaches in the Discovery and Development of Protein Kinase Inhibitors (PKIs) Targeting Anticancer Activity.Current topics in medicinal chemistry · 2025Review
- Mothra: MultiobjectiveJournal of chemical information and modeling · 2024Article
- DrugGym: A testbed for the economics of autonomous drug discovery.bioRxiv : the preprint server for biology · 2024Article
- Streamlining Computational Fragment-Based Drug Discovery through Evolutionary Optimization Informed by Ligand-Based Virtual Prescreening.Journal of chemical information and modeling · 2024Article
- AI-driven molecular generation of not-patented pharmaceutical compounds using world open patent data.Journal of cheminformatics · 2023Article
- Revolutionizing Medicinal Chemistry: The Application of Artificial Intelligence (AI) in Early Drug Discovery.Pharmaceuticals (Basel, Switzerland) · 2023Review
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Designing highly selective molecules for a drug target protein is a challenging task in drug discovery. This task can be regarded as a multiobjective problem that simultaneously satisfies criteria for various objectives, such as selectivity for a target protein, pharmacokinetic endpoints, and drug-like indices. Recent breakthroughs in artificial intelligence have accelerated the development of molecular structure generation methods, and various researchers have applied them to computational drug designs and successfully proposed promising drug candidates. However, designing efficient selective inhibitors with releasing activities against various homologs of a target protein remains a difficult issue. In this study, we developed a
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Registered trials
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