Evidence map›Paper›PMID 41639499›Full record

ArticleJournal of computer-aided molecular design2026

Comparing massively-multitask regression algorithms for drug discovery.

Eric J Martin, Xiang-Wei Zhu, Patrick Riley, Steven Kearnes, Ekaterina A Sosnina, Li Tian, Chi-Ming Che, Zijian Wang, Ying Wei, Thomas M Whitehead and 2 more

Abstract readComparative Study
PubMed Publisher
In one paragraph

Article in Journal of computer-aided molecular design, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.

0numbers the graph read from it
0cells of the map it votes in
2citing 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

2 citing papers in PubMed.

  1. Review
  2. 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

12 authors.

Eric J MartinNovartis Biomedical Research, Emeryville, CA, 94608, USA. eric.martin@novartis.com.ORCID 0000-0001-7040-5108
Xiang-Wei ZhuNovartis Biomedical Research, Emeryville, CA, 94608, USA.
Patrick RileyDaVinci, Cambridge, MA, USA.
Steven KearnesGenesis Therapeutics, Burlingame, CA, 94010, USA.
Ekaterina A SosninaThe Medical University of Innsbruck, Innsbruck, Austria.
Li TianLaboratory for Synthetic Chemistry and Chemical Biology Limited, Hong Kong Science Park, Shatin, Hong Kong, China.
Chi-Ming CheLaboratory for Synthetic Chemistry and Chemical Biology Limited, Hong Kong Science Park, Shatin, Hong Kong, China.
Zijian WangLaboratory for Synthetic Chemistry and Chemical Biology Limited, Hong Kong Science Park, Shatin, Hong Kong, China.
Ying WeiCollege of Computer Science and Technology, Zhejiang University, Hangzhou, China.
Thomas M WhiteheadIntellegens Limited, Chesterton Mill, Cambridge, CB4 3NP, UK.
Gareth J ConduitIntellegens Limited, Chesterton Mill, Cambridge, CB4 3NP, UK.
Matthew D SegallOptibrium Limited, Cambridge Innovation Park, Denny End Rd, Cambridge, CB25 9PB, UK.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Massively-multitask regression models (MMRMs) have revolutionized activity prediction for drug discovery. MMRMs trained on millions of compounds and many thousands of assays can predict bioactivity with accuracy comparable to 4-concentration IC

Indexed as

AlgorithmsDrug DiscoveryHumansPrediction AlgorithmsQuantitative Structure-Activity RelationshipRandom ForestRegression AnalysisAlgorithm comparisonDrug discoveryImputationMultitask regressionQSARVirtual screening

Identifiers

PMID41639499

What OpenQuestion holds

Textmetadata
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 OpenQuestion graph.