ArticleAngewandte Chemie (International ed. in English)2021
Beam Search for Automated Design and Scoring of Novel ROR Ligands with Machine Intelligence*.
Article in Angewandte Chemie (International ed. in English), 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 33 papers.
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Who cites it
33 citing papers in PubMed.
- Multi-objective optimization in the context of generative chemistry.Nature communications · 2026Review
- An Activator of Tailless' Repressor Function Stimulates Anti-Neurodegenerative Gene Expression.Journal of medicinal chemistry · 2026Article
- Structural optimization of drug molecules with incrementally trained language models.Nature communications · 2026Article
- Molecular Design with Artificial Intelligence: Progress and Perspectives for Small Molecules.Chemical reviews · 2026Review
- Systematic Optimization of Fragment TLX Ligands toward Agonism and Inverse Agonism.Journal of medicinal chemistry · 2026Article
- The metabolic dysfunction-associated steatohepatitis (MASH) drug resmetirom exhibits broad nuclear receptor activity with minimal functional impact.Scientific reports · 2026Article
- Scaffold Fusion and SAR Transfer with a Chemical Language Model Generates Novel Liver X Receptor Modulators.Journal of medicinal chemistry · 2025Article
- Comparative Profiling and Chemogenomics Application of Chemical Tools for NR4A Nuclear Receptors.Journal of medicinal chemistry · 2025Article
- Identification of New Lupane-Type Triterpenoids as Inverse Agonists of RAR-Related Orphan Receptor Gamma (RORγ).Journal of natural products · 2025Article
- Optimizing drug design by merging generative AI with a physics-based active learning framework.Communications chemistry · 2025Article
- Generative Deep Learning for de Novo Drug Design─A Chemical Space Odyssey.Journal of chemical information and modeling · 2025Review
- Nuclear receptors in health and disease: signaling pathways, biological functions and pharmaceutical interventions.Signal transduction and targeted therapy · 2025Review
- Comparative Evaluation and Profiling of Chemical Tools for the Nuclear Hormone Receptor Family 2.ACS pharmacology & translational science · 2025Article
- Chemogenomics for steroid hormone receptors (NR3).Communications chemistry · 2025Article
- A High-Quality Photoswitchable Probe that Selectively and Potently Regulates the Transcription Factor RORγ.Angewandte Chemie (International ed. in English) · 2024Article
- Automated design of multi-target ligands by generative deep learning.Nature communications · 2024Article
- Chemical language modeling with structured state space sequence models.Nature communications · 2024Article
- Augmented Memory: Sample-Efficient Generative Molecular Design with Reinforcement Learning.JACS Au · 2024Article
- Chemogenomics for NR1 nuclear hormone receptors.Nature communications · 2024Article
- Integrating QSAR modelling and deep learning in drug discovery: the emergence of deep QSAR.Nature reviews. Drug discovery · 2024Review
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Authors and funding
5 authors.
Funding
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Abstract
Chemical language models enable de novo drug design without the requirement for explicit molecular construction rules. While such models have been applied to generate novel compounds with desired bioactivity, the actual prioritization and selection of the most promising computational designs remains challenging. Herein, we leveraged the probabilities learnt by chemical language models with the beam search algorithm as a model-intrinsic technique for automated molecule design and scoring. Prospective application of this method yielded novel inverse agonists of retinoic acid receptor-related orphan receptors (RORs). Each design was synthesizable in three reaction steps and presented low-micromolar to nanomolar potency towards RORγ. This model-intrinsic sampling technique eliminates the strict need for external compound scoring functions, thereby further extending the applicability of generative artificial intelligence to data-driven drug discovery.
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