Evidence map›Paper›PMID 40497550›Full record

ArticleJournal of chemical information and modeling2025

RosettaAMRLD: A Reaction-Driven Approach for Structure-Based Drug Design from Combinatorial Libraries with Monte Carlo Metropolis Algorithms.

Yidan Tang, Rocco Moretti, Jens Meiler

Abstract read
In one paragraph

Article in Journal of chemical information and modeling, 2025. 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. Selector: A General Python Library for Diverse Subset Selection.Journal of chemical information and modeling · 2026
    Article
  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

3 authors.

Yidan TangDepartment of Chemistry, Vanderbilt University, Nashville, Tennessee 37240, United States.ORCID 0009-0002-7374-9998
Rocco MorettiDepartment of Chemistry, Vanderbilt University, Nashville, Tennessee 37240, United States.ORCID 0000-0003-2162-1116
Jens MeilerDepartment of Chemistry, Vanderbilt University, Nashville, Tennessee 37240, United States.

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
Structure based design of trimer interface epitope focused universal influenza vaccinesU01AI150739 · NIAID · VANDERBILT UNIVERSITY MEDICAL CENTER · PI CROWE, JAMES E · 2020 to 2024
$6.1M
Structural Determinants of Allosteric Modulation of Brain GPCRsR01DA046138 · NIDA · VANDERBILT UNIVERSITY · PI MEILER, JENS · 2019 to 2023
$2.0M
Mechanistic insights into Variants of Uncertain Significance (VUS) using novel EGFR variants as a paradigmR01CA227833 · NCI · VANDERBILT UNIVERSITY MEDICAL CENTER · PI LOVLY, CHRISTINE M., MEILER, JENS · 2019 to 2023
$1.7M
Cerebrovascular involvement in Alzheimer's Disease: PAR4 AntagonismR01AG068623 · NIA · VANDERBILT UNIVERSITY · PI HAMM, HEIDI E, MEILER, JENS · 2024 to 2025
$1.4M
Personalized Structural Biology: Enabling Exome Interpretation in Undiagnosed DiseasesR01LM013434 · NLM · VANDERBILT UNIVERSITY · PI CAPRA, JOHN ANTHONY, MEILER, JENS · 2021 to 2024
$1.4M
GPU-Accelerated Parallel Computer for Life Sciences ResearchS10OD032234 · OD · VANDERBILT UNIVERSITY · PI SMITH, JARROD ANSON · 2022 to 2022
$600k
Parallel Computer with High Memory NodesS10OD016216 · OD · VANDERBILT UNIVERSITY · PI PISTON, DAVID W · 2013 to 2013
$598k
GPU-Accelerated Parallel Computer for Drug Discovery ApplicationsS10OD020154 · OD · VANDERBILT UNIVERSITY · PI SMITH, JARROD ANSON · 2015 to 2015
$225k
NCI NIH HHS R01 CA227833NHLBI NIH HHS R01 HL122010NIAID NIH HHS U01 AI150739NIA NIH HHS R01 AG068623NIDA NIH HHS R01 DA046138NIH HHS S10 OD016216NIH HHS S10 OD020154NIH HHS S10 OD032234NLM NIH HHS R01 LM013434
6 · The paper itself

Abstract

The Rosetta automated Monte Carlo reaction-based ligand design (RosettaAMRLD) integrates a Monte Carlo Metropolis (MCM) algorithm and reaction-driven molecule proposal to enhance structure-based

Indexed as

AlgorithmsCombinatorial Chemistry TechniquesDrug DesignMonte Carlo MethodSmall Molecule LibrariesLigandsMolecular Docking SimulationProteinsLigandsProteinsSmall Molecule Libraries

Identifiers

PMID40497550
PMCPMC12199295

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.