Evidence map›Paper›PMID 42666875›Full record

ArticleACS central science2026

Chemical Distance-Based Acceleration of Large Library Docking with ChemSTEP.

Olivier Mailhot, Katie L Holland, Lu Paris, Dmytro S Radchenko, Yurii S Moroz, John J Irwin, Brian K Shoichet

Abstract read
In one paragraph

Article in ACS central science, 2026. 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

7 authors.

Olivier MailhotDepartment of Pharmaceutical Chemistry, University of California, San Francisco, California 94143-2550, United States.
Katie L HollandDepartment of Pharmaceutical Chemistry, University of California, San Francisco, California 94143-2550, United States.ORCID https://orcid.org/0009-0007-1183-195X
Lu ParisDepartment of Pharmaceutical Chemistry, University of California, San Francisco, California 94143-2550, United States.
Dmytro S RadchenkoEnamine Ltd, Kyïv 02094, Ukraine.ORCID https://orcid.org/0000-0001-5444-7754
Yurii S MorozEnamine Ltd, Kyïv 02094, Ukraine.
John J IrwinDepartment of Pharmaceutical Chemistry, University of California, San Francisco, California 94143-2550, United States.
Brian K ShoichetDepartment of Pharmaceutical Chemistry, University of California, San Francisco, California 94143-2550, United States.ORCID https://orcid.org/0000-0002-6098-7367

Funding

Development and Testing of New Computational Methods for Ligand Discovery and MechanismR35GM122481 · NIGMS · UNIVERSITY OF CALIFORNIA, SAN FRANCISCO · PI Brian K Shoichet · 2017 to 2026
$8.5M
NIGMS NIH HHS R35 GM122481
6 · The paper itself

Abstract

While make-on-demand libraries now span trillions of molecules, full library docking struggles beyond a few billion, motivating prioritization that recovers top-scoring compounds while evaluating only a fraction of a library. Here we introduce a similarity-based prioritization approach, ChemSTEP, and define the effective size of a library treated by any prioritization algorithm, N

Identifiers

PMID42666875
PMCPMC13523501

What OpenQuestion holds

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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.