ArticleJournal of chemical theory and computation2024
Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed.
- Multi-objective optimization in the context of generative chemistry.Nature communications · 2026Review
- Reliability of AI Methods in Drug Discovery: Evaluation of Boltz-2 for Structure and Binding Affinity Prediction.Journal of chemical theory and computation · 2026Article
- DeepPath: overcoming data scarcity for protein transition pathway prediction using physics-based deep learning.Chemical science · 2026Article
- Meta-Learning as a Promising Strategy for Lipid Nanoparticle Optimization and Ionizable Lipid Discovery.Nano letters · 2026Article
- Generative active learning guided discovery of a tobramycin and ciprofloxacin adjuvant against multidrug-resistantActa pharmaceutica Sinica. B · 2026Article
- A unified active learning framework for photosensitizer design.Chemical science · 2026Article
- Molecular dynamics simulation in traditional Chinese medicine research: from molecular mechanisms to multiscale validation.Frontiers in chemistry · 2026Review
- Diffusion Models at the Drug Discovery Frontier: A Review on Generating Small Molecules Versus Therapeutic Peptides.Biology · 2025Review
- ALLM-Ab: Active Learning-Driven Antibody Optimization Using Fine-Tuned Protein Language Models.Journal of chemical information and modeling · 2025Article
- D2Screen: Embedding Pretrained Representation Learning Model and Molecular Docking for Virtual Screening.ACS medicinal chemistry letters · 2025Article
- Generative design of singlet fission materials leveraging a fragment-oriented database.Chemical science · 2025Article
- In Search of Beautiful Molecules: A Perspective on Generative Modeling for Drug Design.Journal of chemical information and modeling · 2025Review
- Optimizing drug design by merging generative AI with a physics-based active learning framework.Communications chemistry · 2025Article
- Efficient Design of AffilinInternational journal of molecular sciences · 2025Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Active learning (AL) is a specific instance of sequential experimental design and uses machine learning to intelligently choose the next data point or batch of molecular structures to be evaluated. In this sense, it closely mimics the iterative design-make-test-analysis cycle of laboratory experiments to find optimized compounds for a given design task. Here, we describe an AL protocol which combines generative molecular AI, using REINVENT, and physics-based absolute binding free energy molecular dynamics simulation, using ESMACS, to discover new ligands for two different target proteins, 3CL
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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.