ArticleJournal of cheminformatics2024
AiZynthFinder 4.0: developments based on learnings from 3 years of industrial application.
Article in Journal of cheminformatics, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
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Who cites it
20 citing papers in PubMed.
- AI-Driven Synthesis in Medicinal Chemistry: Integrating Large Language Models, Robotic Automation, and Sustainability Metrics to Accelerate Drug Discovery.Medicinal research reviews · 2026Review
- AI-Based Retrosynthesis of Known and Unexplored Covalent Organic Framework Monomers.Chemistry of materials : a publication of the American Chemical Society · 2026Article
- TridentSynth: a webtool for the retrosynthesis of molecules using chimeric type I polyketide synthases and chemoenzymatic pathways.Nucleic acids research · 2026Article
- Target discovery and drug design in the era of artificial intelligence.Medicinal chemistry research : an international journal for rapid communications on design and mechanisms of action of biologically active agents · 2026Review
- Bidirectional reinforcement learning neural network for constrained molecular design.Scientific reports · 2025Article
- ELECTRUM: an electron configuration-based universal metal fingerprint for transition metal compounds.Digital discovery · 2025Article
- A virtual platform for automated hybrid organic-enzymatic synthesis planning.Nature communications · 2025Article
- The changing landscape of medicinal chemistry optimization.Nature reviews. Drug discovery · 2025Review
- Measuring the efficiency of synthetic routes and transformations using vectors derived from similarity and complexity.Chemical science · 2025Article
- Retrosynthetic crosstalk between single-step reaction and multi-step planning.Journal of cheminformatics · 2025Article
- Enhancing Monte Carlo Tree Search for Retrosynthesis.Journal of chemical information and modeling · 2025Article
- Strategies Used for the Discovery of New Microbial Metabolites with Antibiotic Activity.Molecules (Basel, Switzerland) · 2025Review
- A genotype-to-drug diffusion model for generation of tailored anti-cancer small molecules.Nature communications · 2025Article
- Cross-disciplinary perspectives on the potential for artificial intelligence across chemistry.Chemical Society reviews · 2025Review
- A modular artificial intelligence framework to facilitate fluorophore design.Nature communications · 2025Article
- Generate what you can make: achieving in-house synthesizability with readily available resources in de novo drug design.Journal of cheminformatics · 2025Article
- Improving route development using convergent retrosynthesis planning.Journal of cheminformatics · 2025Article
- Investigations into the Efficiency of Computer-Aided Synthesis Planning.Journal of chemical information and modeling · 2025Article
- Navigating structure-based drug discovery with emerging innovations in physics- and knowledge-based approaches.npj drug discovery · 2025Review
- DrugGym: A testbed for the economics of autonomous drug discovery.bioRxiv : the preprint server for biology · 2024Article
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
We present an updated overview of the AiZynthFinder package for retrosynthesis planning. Since the first version was released in 2020, we have added a substantial number of new features based on user feedback. Feature enhancements include policies for filter reactions, support for any one-step retrosynthesis model, a scoring framework and several additional search algorithms. To exemplify the typical use-cases of the software and highlight some learnings, we perform a large-scale analysis on several hundred thousand target molecules from diverse sources. This analysis looks at for instance route shape, stock usage and exploitation of reaction space, and points out strengths and weaknesses of our retrosynthesis approach. The software is released as open-source for educational purposes as well as to provide a reference implementation of the core algorithms for synthesis prediction. We hope that releasing the software as open-source will further facilitate innovation in developing novel methods for synthetic route prediction. AiZynthFinder is a fast, robust and extensible open-source software and can be downloaded from https://github.com/MolecularAI/aizynthfinder .
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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.