Evidence map›Paper›PMID 39606732›Full record

ArticleArXiv2024

WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking.

Yunchao Lance Liu, Ha Dong, Xin Wang, Rocco Moretti, Yu Wang, Zhaoqian Su, Jiawei Gu, Bobby Bodenheimer, Charles David Weaver, Jens Meiler and 1 more

Abstract readPreprint
PubMed Full text at PMC
In one paragraph

Article in ArXiv, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

0numbers the graph read from it
0cells of the map it votes in
0citing 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

0 citing papers in PubMed.

No citing paper in PubMed yet.

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

11 authors.

Yunchao Lance LiuComputer Science Dept., Vanderbilt University (VU).
Ha DongNeural Science Dept., Amherst College.
Xin WangComputer Science Dept., Vanderbilt University (VU).
Rocco MorettiChemistry Dept., VU.
Yu WangComputer Science Dept., University of Oregon.
Zhaoqian SuData Science Institute, VU.
Jiawei GuMD Anderson Cancer Center.
Bobby BodenheimerComputer Science Dept., Vanderbilt University (VU).
Charles David WeaverChemistry Dept., VU.
Jens MeilerChemistry Dept., VU.
Tyler DerrComputer Science Dept., Vanderbilt University (VU).

Funding

Decrypting Variants of Uncertain Significance in Long-QT SyndromeR01HL122010 · NHLBI · VANDERBILT UNIVERSITY · PI GEORGE, ALFRED L., SANDERS, CHARLES R · 2014 to 2025
$15.5M
Membrane Protein Structure Elucidation from sparse NMR data (KAMP)R01GM080403 · NIGMS · VANDERBILT UNIVERSITY · PI MEILER, JENS · 2007 to 2019
$3.0M
Structural Determinants of Allosteric Modulation of Brain GPCRsR01DA046138 · NIDA · VANDERBILT UNIVERSITY · PI MEILER, JENS · 2019 to 2023
$2.0M
NHLBI NIH HHS R01 HL122010NIDA NIH HHS R01 DA046138NIGMS NIH HHS R01 GM080403
6 · The paper itself

Abstract

While deep learning has revolutionized computer-aided drug discovery, the AI community has predominantly focused on model innovation and placed less emphasis on establishing best benchmarking practices. We posit that without a sound model evaluation framework, the AI community's efforts cannot reach their full potential, thereby slowing the progress and transfer of innovation into real-world drug discovery. Thus, in this paper, we seek to establish a new gold standard for small molecule drug discovery benchmarking,

Identifiers

PMID39606732
PMCPMC11601797

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Registered trials

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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.