ArticleACS sustainable chemistry & engineering2025
Interactive Knowledge-Based Kernel PCA for Solvent Selection.
Article in ACS sustainable chemistry & engineering, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 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
2 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
- Solvent Sustainability in Drug Discovery: Where Are We Now, and How Can We Improve?Journal of medicinal chemistry · 2025Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Selecting more sustainable solvents is a crucial component to mitigating the environmental impacts of chemical processes. Numerous tools have been developed to address this problem within the pharmaceutical industry, employing data-driven approaches such as multidimensional scaling or principal component analysis (PCA). Interactive knowledge-based kernel PCA is a variant of PCA that allows users to shape 2D solvent maps by defining the positions of data points, imparting expert knowledge that was not included in the original descriptor set. We have applied interactive PCA to the task of solvent selection and present an intuitive interface that is integrated into AI4Green, an electronic laboratory notebook that encourages sustainable chemistry. A set of evidence-based user guidelines were developed and used in combination with the interactive PCA to identify four potential solvent substitutions for an example thioesterification reaction.
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.