ArticleFrontiers in pharmacology2022
Multi-Objective Drug Design Based on Graph-Fragment Molecular Representation and Deep Evolutionary Learning.
Article in Frontiers in pharmacology, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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The trial behind it
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Who cites it
18 citing papers in PubMed.
- Deep generative models for 3D structure-based drug design and molecular optimisation: a comprehensive survey.Journal of computer-aided molecular design · 2026Review
- Revolutionizing drug discovery from natural products: The roles of artificial intelligence and multi-omics in accelerating innovation.Acta pharmaceutica Sinica. B · 2026Article
- Comprehensive evaluation of artificial intelligence-empowered approaches for protein-aptamer complex prediction.Briefings in bioinformatics · 2026Article
- Artificial intelligence for precision oncology from phenotyping and drug discovery to clinical translation.Discover oncology · 2026Review
- AI accelerate the identification of druggable targets by 3D structures of proteins and compounds.NPJ precision oncology · 2026Review
- Developments and challenges in hit progression within fragment-based drug discovery.Nature communications · 2026Review
- Extremely Randomized Trees to Determine Binding Affinity.Methods in molecular biology (Clifton, N.J.) · 2026Article
- "Several birds with one stone": exploring the potential of AI methods for multi-target drug design.Molecular diversity · 2025Article
- AI-Driven Polypharmacology in Small-Molecule Drug Discovery.International journal of molecular sciences · 2025Review
- A Multi-Objective Molecular Generation Method Based on Pareto Algorithm and Monte Carlo Tree Search.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025Article
- Revolutionizing Molecular Design for Innovative Therapeutic Applications through Artificial Intelligence.Molecules (Basel, Switzerland) · 2024Review
- CLigOpt: controllable ligand design through target-specific optimization.Bioinformatics (Oxford, England) · 2024Article
- Integrating transformers and many-objective optimization for drug design.BMC bioinformatics · 2024Article
- Streamlining Computational Fragment-Based Drug Discovery through Evolutionary Optimization Informed by Ligand-Based Virtual Prescreening.Journal of chemical information and modeling · 2024Article
- DAPTEV: Deep aptamer evolutionary modelling for COVID-19 drug design.PLoS computational biology · 2023Article
- Magicmol: a light-weighted pipeline for drug-like molecule evolution and quick chemical space exploration.BMC bioinformatics · 2023Article
- Computer-aided multi-objective optimization in small molecule discovery.Patterns (New York, N.Y.) · 2023Review
- Multi-and many-objective optimization: present and future inFrontiers in chemistry · 2023Review
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Drug discovery is a challenging process with a huge molecular space to be explored and numerous pharmacological properties to be appropriately considered. Among various drug design protocols, fragment-based drug design is an effective way of constraining the search space and better utilizing biologically active compounds. Motivated by fragment-based drug search for a given protein target and the emergence of artificial intelligence (AI) approaches in this field, this work advances the field of
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Registered trials
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