Evidence map›Paper›PMID 38076508›Full record

ArticleArXiv2023

From Byte to Bench to Bedside: Molecular Dynamics Simulations and Drug Discovery.

Mayar Ahmed, Alex M Maldonado, Jacob D Durrant

Abstract readPreprint
In one paragraph

Article in ArXiv, 2023. 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

5 · Who and what money

Authors and funding

3 authors.

Mayar AhmedDepartment of Biological Sciences, University of Pittsburgh, Pittsburgh, Pennsylvania, United States of America.
Alex M MaldonadoDepartment of Biological Sciences, University of Pittsburgh, Pittsburgh, Pennsylvania, United States of America.
Jacob D DurrantDepartment of Biological Sciences, University of Pittsburgh, Pittsburgh, Pennsylvania, United States of America.

Funding

Advancing drug-lead and chemical-probe discovery using weighted-ensemble simulations and biophysical validationR01GM132353 · NIGMS · UNIVERSITY OF PITTSBURGH AT PITTSBURGH · PI DURRANT, JACOB D · 2019 to 2023
$1.7M
NIGMS NIH HHS R01 GM132353
6 · The paper itself

Abstract

Molecular dynamics (MD) simulations and computer-aided drug design (CADD) have advanced substantially over the past two decades, thanks to continuous computer hardware and software improvements. Given these advancements, MD simulations are poised to become even more powerful tools for investigating the dynamic interactions between potential small-molecule drugs and their target proteins, with significant implications for pharmacological research.

Identifiers

PMID38076508
PMCPMC10705576

What OpenQuestion holds

Textmetadata
LicenceCC BY-SA
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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.