ArticleJournal of computational chemistry2025
Development and Validation of Atomic Group Descriptors for Substituent Effects.
Article in Journal of computational chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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
1 citing paper in PubMed.
- Residue-Level Affinity Decomposition via Quantum Electron Density: A Multivariable Framework Applied to HIV-1 Protease Inhibitors.The journal of physical chemistry. B · 2026Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors.
Funding
Abstract
Substituent constants are often described with experimental proxies based on a simplified substituent effect model. While good insights have been derived from such proxies, the true properties of the substituent, through which a more thorough understanding of the substituent effect might be assessed, are not often investigated. Here, we have developed an atomic graph descriptor model for substituent properties using the Quantum Theory of Atoms in Molecules, comprising atomic, bond critical point, and charge concentration properties. These descriptors are shown to contain similar information to some traditionally used field and resonance parameters. The use of such descriptors for studying the substituent effect should provide greater insights into the true origin of the effect that substituents have on molecular systems.
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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.