Directional Δ

Derek P Metcalf, Zachary L Glick, Andrea Bortolato, Andy Jiang, Daniel L Cheney, C David Sherrill

Abstract read

In one paragraph

Article in Journal of chemical information and modeling, 2024. 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.

Using structure to evaluate the accuracy and transferability of machine learning potentials of biomolecules.RSC advances · 2026
Article
Graph neural networks driven acceleration in drug discovery.Acta pharmaceutica Sinica. B · 2025
Review

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

6 authors.

Derek P MetcalfCenter for Computational Molecular Science and Technology, School of Chemistry and Biochemistry and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, United States.ORCID 0000-0003-2395-3229

Zachary L GlickCenter for Computational Molecular Science and Technology, School of Chemistry and Biochemistry and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, United States.

Andrea BortolatoMolecular Structure and Design, Bristol-Myers Squibb Company, P.O. Box 5400, Princeton, New Jersey 08543, United States.

Andy JiangCenter for Computational Molecular Science and Technology, School of Chemistry and Biochemistry and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, United States.ORCID 0000-0002-6946-209X

Daniel L CheneyMolecular Structure and Design, Bristol-Myers Squibb Company, P.O. Box 5400, Princeton, New Jersey 08543, United States.

C David SherrillCenter for Computational Molecular Science and Technology, School of Chemistry and Biochemistry and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, United States.ORCID 0000-0002-5570-7666

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

The protein-ligand binding free energy is a central quantity in structure-based computational drug discovery efforts. Although popular alchemical methods provide sound statistical means of computing the binding free energy of a large breadth of systems, they are generally too costly to be applied at the same frequency as end point or ligand-based methods. By contrast, these data-driven approaches are typically fast enough to address thousands of systems but with reduced transferability to unseen systems. We introduce DrΔ

Indexed as

Neural Networks, ComputerProteinsEntropyLigandsProtein BindingLigandsProteins

Identifiers

PMID38470995

DOI10.1021/acs.jcim.3c02054

PMCPMC10966643

What OpenQuestion holds

Textmetadata

LicenceCC BY

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.