Evidence map›Paper›PMID 41715244›Full record

ArticleJournal of cheminformatics2026

How quantum-chemical geometry optimization level affects classical 3D descriptors and QSAR performance: a comparative study.

Jianmin Li, Rongling Gu, Shijie Du, Lu Xu

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Journal of cheminformatics, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

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.

2 · The registry

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.

3 · Its place in the literature

Who cites it

1 citing paper in PubMed.

  1. Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

4 authors.

Jianmin LiCollege of Material and Chemical Engineering, Tongren University, Tongren, 554300, Guizhou, PR China.
Rongling GuZhejiang Hisun Pharmaceutical Co., Ltd., Taizhou, 318000, Zhejiang, PR China.
Shijie DuCollege of Material and Chemical Engineering, Tongren University, Tongren, 554300, Guizhou, PR China.
Lu XuCollege of Material and Chemical Engineering, Tongren University, Tongren, 554300, Guizhou, PR China. lxchemo@163.com.

Funding

National Natural Science Foundation of China 82260896
6 · The paper itself

Abstract

Accurate representation of three-dimensional (3D) molecular structures is essential for quantitative structure-activity relationship (QSAR) modeling; however, it remains unclear whether increasing the level of theory used for quantum-chemical geometry optimization yields a practically meaningful benefit for classical conformation-dependent 3D descriptors (Dragon 3D) and the resulting QSAR performance. Here, we benchmark eight commonly used quantum-chemical (QM) geometry-optimization protocols-from minimal-basis Hartree-Fock (HF/STO-3 G) to def2-based hybrid density functional theory (DFT) and the composite method r

Indexed as

3D molecular descriptorsComputational efficiencyDensity functional theoryQuantitative structure-activity relationshipQuantum chemical methods

Identifiers

PMID41715244
PMCPMC13020332

What Socratic holds

Textmetadata
LicenceCC BY-NC-ND
Read underepoch 390

Registered trials

None linked

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 Socratic graph.