BioPPSy: An Open-Source Platform for QSAR/QSPR Analysis.

Marta Enciso, Nastaran Meftahi, Michael L Walker, Brian J Smith

Abstract read

In one paragraph

Article in PloS one, 2016. 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.

Generation of new inhibitors of selected cytochrome P450 subtypes-Computational and structural biotechnology journal · 2022
Article
Predicting the Enthalpy and Gibbs Energy of Sublimation by QSPR Modeling.Scientific reports · 2018
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

4 authors.

Marta EncisoDepartment of Chemistry and Physics, La Trobe Institute for Molecular Science, La Trobe University, Victoria 3086, Australia.

Nastaran MeftahiDepartment of Chemistry and Physics, La Trobe Institute for Molecular Science, La Trobe University, Victoria 3086, Australia.

Michael L WalkerDepartment of Chemistry and Physics, La Trobe Institute for Molecular Science, La Trobe University, Victoria 3086, Australia.

Brian J SmithDepartment of Chemistry and Physics, La Trobe Institute for Molecular Science, La Trobe University, Victoria 3086, Australia.ORCID http://orcid.org/0000-0003-0498-1910

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

The reliability of quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) models is often difficult to assess due to the problems of accessing the tools and data used to build the models. We present here BioPPSy, which aims to fill this gap by providing an easy-to-use open-source software platform. We demonstrate the program capabilities by calculating three key properties used in drug discovery, aqueous solubility, Caco-2 cell permeability and blood-brain barrier permeability. A comparison is made with a number of previously reported methods, taken from the literature, for each property. The software, including source code, current models and databases, is available from https://sourceforge.net/projects/bioppsy/.

Indexed as

Quantitative Structure-Activity RelationshipSoftwareBlood-Brain BarrierCaco-2 CellsDrug DiscoveryHumansInternetModels, BiologicalPermeabilityPharmacokineticsSolubilityWaterWater

Identifiers

PMID27832156

DOI10.1371/journal.pone.0166298

PMCPMC5104412

What OpenQuestion holds

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LicenceCC BY

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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.