ArticleChemical science2020
Datasets and their influence on the development of computer assisted synthesis planning tools in the pharmaceutical domain.
Article in Chemical science, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 54 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
54 citing papers in PubMed.
- AI-Based Retrosynthesis of Known and Unexplored Covalent Organic Framework Monomers.Chemistry of materials : a publication of the American Chemical Society · 2026Article
- Big Data for Drug Discovery: Some Historical Landscape, Considerations, and Applications for a Medicinal Chemist.ACS omega · 2026Review
- Enzyformer: a two-stage pretrained model for enzymatic retrosynthesis.Journal of cheminformatics · 2026Article
- Generative design of functional organic molecules for terahertz radiation detection.Digital discovery · 2025Article
- Retrosynthetic crosstalk between single-step reaction and multi-step planning.Journal of cheminformatics · 2025Article
- Machine learning: Python tools for studying biomolecules and drug design.Molecular diversity · 2025Review
- A genotype-to-drug diffusion model for generation of tailored anti-cancer small molecules.Nature communications · 2025Article
- Identification of nanomolar adenosine ANature communications · 2025Article
- Generating diversity and securing completeness in algorithmic retrosynthesis.Journal of cheminformatics · 2025Article
- Exploring Simple Drug Scaffolds from the Generated Database Chemical Space Reveals a Chiral Bicyclic Azepane with Potent Neuropharmacology.Journal of medicinal chemistry · 2025Article
- A Multi-Objective Molecular Generation Method Based on Pareto Algorithm and Monte Carlo Tree Search.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025Article
- SynTemp: Efficient Extraction of Graph-Based Reaction Rules from Large-Scale Reaction Databases.Journal of chemical information and modeling · 2025Article
- Investigations into the Efficiency of Computer-Aided Synthesis Planning.Journal of chemical information and modeling · 2025Article
- Positional embeddings and zero-shot learning using BERT for molecular-property prediction.Journal of cheminformatics · 2025Article
- Application of Transformers to Chemical Synthesis.Molecules (Basel, Switzerland) · 2025Review
- Artificial Intelligence Methods and Models for Retro-Biosynthesis: A Scoping Review.ACS synthetic biology · 2024Article
- AiZynthFinder 4.0: developments based on learnings from 3 years of industrial application.Journal of cheminformatics · 2024Article
- ORDerly: Data Sets and Benchmarks for Chemical Reaction Data.Journal of chemical information and modeling · 2024Article
- Completing and Balancing Database Excerpted Chemical Reactions with a Hybrid Mechanistic-Machine Learning Approach.ACS omega · 2024Article
- Probing the chemical 'reactome' with high-throughput experimentation data.Nature chemistry · 2024Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Computer Assisted Synthesis Planning (CASP) has gained considerable interest as of late. Herein we investigate a template-based retrosynthetic planning tool, trained on a variety of datasets consisting of up to 17.5 million reactions. We demonstrate that models trained on datasets such as internal Electronic Laboratory Notebooks (ELN), and the publicly available United States Patent Office (USPTO) extracts, are sufficient for the prediction of full synthetic routes to compounds of interest in medicinal chemistry. As such we have assessed the models on 1731 compounds from 41 virtual libraries for which experimental results were known. Furthermore, we show that accuracy is a misleading metric for assessment of the policy network, and propose that the number of successfully applied templates, in conjunction with the overall ability to generate full synthetic routes be examined instead. To this end we found that the specificity of the templates comes at the cost of generalizability, and overall model performance. This is supplemented by a comparison of the underlying datasets and their corresponding models.
Identifiers
What OpenQuestion holds
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.