DesMol2, an Effective Tool for the Construction of Molecular Libraries and Its Application to QSAR Using Molecular Topology.

Inma García-Pereira, Riccardo Zanni, Maria Galvez-Llompart, Jorge Galvez, Ramón García-Domenech

Open access · goldAbstract read

In one paragraph

Article in Molecules (Basel, Switzerland), 2019. 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

0.6field-weighted citation impact, top 31% 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

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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, 3 citations in OpenAlex.

No citing paper in PubMed yet.

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

5 authors at 1 institution in 1 country.

Inma García-PereiraInstitute of Robotics and Information and Communication Technologies (IRTIC), University of Valencia, 46100 Valencia, Spain. inmaculada.garcia-pereira@uv.es.

Riccardo ZanniMolecular Topology and Drug Design Unit, Department of Physical Chemistry, University of Valencia, Avenida V.A. Estelles s/n, Burjassot, 46100 Valencia, Spain. riccardo.zanni@uv.es.

Maria Galvez-LlompartMolecular Topology and Drug Design Unit, Department of Physical Chemistry, University of Valencia, Avenida V.A. Estelles s/n, Burjassot, 46100 Valencia, Spain. maria.galvez@uv.es.

Jorge GalvezMolecular Topology and Drug Design Unit, Department of Physical Chemistry, University of Valencia, Avenida V.A. Estelles s/n, Burjassot, 46100 Valencia, Spain. Jorge.galvez@uv.es.

Ramón García-DomenechMolecular Topology and Drug Design Unit, Department of Physical Chemistry, University of Valencia, Avenida V.A. Estelles s/n, Burjassot, 46100 Valencia, Spain. ramon.garcia@uv.es.

Universitat de València · ES

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

A web application, DesMol2, which offers two main functionalities, is presented: the construction of molecular libraries and the calculation of topological indices. These functionalities are explained through a practical example of research of active molecules to the formylpeptide receptor (FPR), a receptor associated with chronic inflammation in systemic amyloidosis and Alzheimer's disease. Starting from a data(base) of 106 dioxopiperazine pyrrolidin piperazine derivatives and their respective constant values of binding affinity to FPR, multilinear regression and discriminant analyses are performed to calculate several predictive topological-mathematical models. Next, using the DesMol2 application, a molecular library consisting of 6,120 molecules is built and performed for each predictive model. The best potential active candidates are selected and compared with results from other previous works.

Indexed as

Models, MolecularQuantitative Structure-Activity RelationshipSoftwareDatabases, ChemicalDrug DiscoveryMolecular StructurePiperazineProtein BindingReceptors, Formyl PeptideSmall Molecule LibrariesPiperazineReceptors, Formyl PeptideSmall Molecule LibrariesAlzheimer’s diseaseDesMol2linear discriminant analysismolecular librariesmultilinear regression analysistopology descriptors

Identifiers

PMID30781706

DOI10.3390/molecules24040736

PMCPMC6413007

OpenAlexW2914288255

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.