ArticleJournal of cheminformatics2020
CompRet: a comprehensive recommendation framework for chemical synthesis planning with algorithmic enumeration.
Article in Journal of cheminformatics, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 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
12 citing papers in PubMed, 34 citations in OpenAlex.
- NOCTIS: open-source toolkit that turns reaction data into actionable graph networks.Journal of cheminformatics · 2025Article
- Generating diversity and securing completeness in algorithmic retrosynthesis.Journal of cheminformatics · 2025Article
- Artificial Intelligence Methods and Models for Retro-Biosynthesis: A Scoping Review.ACS synthetic biology · 2024Article
- Computer-aided design and implementation of efficient biosynthetic pathways to produce high added-value products derived from tyrosine inFrontiers in bioengineering and biotechnology · 2024Article
- LinChemIn: SynGraph-a data model and a toolkit to analyze and compare synthetic routes.Journal of cheminformatics · 2023Article
- Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery.Chemical science · 2023Review
- MegaSyn: Integrating Generative Molecular Design, Automated Analog Designer, and Synthetic Viability Prediction.ACS omega · 2022Article
- Algorithm for the Pruning of Synthesis Graphs.Journal of chemical information and modeling · 2022Article
- AI-Driven Synthetic Route Design Incorporated with Retrosynthesis Knowledge.Journal of chemical information and modeling · 2022Article
- De novo creation of a naked eye-detectable fluorescent molecule based on quantum chemical computation and machine learning.Science advances · 2022Article
- Efficient Hit-to-Lead Searching of Kinase Inhibitor Chemical Space via Computational Fragment Merging.Journal of chemical information and modeling · 2021Article
- High-throughput virtual screening for organic electronics: a comparative study of alternative strategies.Journal of materials chemistry. C · 2021Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
8 authors at 5 institutions in 1 country.
Funding
Abstract
In computer-assisted synthesis planning (CASP) programs, providing as many chemical synthetic routes as possible is essential for considering optimal and alternative routes in a chemical reaction network. As the majority of CASP programs have been designed to provide one or a few optimal routes, it is likely that the desired one will not be included. To avoid this, an exact algorithm that lists possible synthetic routes within the chemical reaction network is required, alongside a recommendation of synthetic routes that meet specified criteria based on the chemist's objectives. Herein, we propose a chemical-reaction-network-based synthetic route recommendation framework called "CompRet" with a mathematically guaranteed enumeration algorithm. In a preliminary experiment, CompRet was shown to successfully provide alternative routes for a known antihistaminic drug, cetirizine. CompRet is expected to promote desirable enumeration-based chemical synthesis searches and aid the development of an interactive CASP framework for chemists.
Indexed as
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.