Evidence map›Paper›PMID 37378817›Full record

ArticleJournal of computer-aided molecular design2023

Assessing the performance of docking, FEP, and MM/GBSA methods on a series of KLK6 inhibitors.

Wemenes José Lima Silva, Renato Ferreira de Freitas

Erratum issuedAbstract read
PubMed Publisher
In one paragraph

Article in Journal of computer-aided molecular design, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 2 papers.

0numbers the graph read from it
0cells of the map it votes in
2citing papers in PubMed
1.4field-weighted citation impact, top 17% of its field
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, 5 citations in OpenAlex.

  1. Article
  2. Article
4 · The record

Corrections and comments

5 · Who and what money

Authors and funding

2 authors at 1 institution in 1 country.

Wemenes José Lima SilvaCentro de Ciências Naturais e Humanas, Universidade Federal do ABC, São Bernardo do Campo, SP, Brazil.
Renato Ferreira de FreitasCentro de Ciências Naturais e Humanas, Universidade Federal do ABC, São Bernardo do Campo, SP, Brazil. renato.f@ufabc.edu.br.
Universidade Federal do ABC · BR

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Kallikrein 6 (KLK6) is an attractive drug target for the treatment of neurological diseases and for various cancers. Herein, we explore the accuracy and efficiency of different computational methods and protocols to predict the free energy of binding (ΔG

Indexed as

Drug DiscoveryMolecular Dynamics SimulationEntropyLigandsMolecular Docking SimulationProtein BindingThermodynamicsLigandsDockingFree energy of bindingFree energy perturbationKallikrein 6MM/GBSAMolecular dynamics

Identifiers

PMID37378817
OpenAlexW4382343768

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.