Evidence map›Paper›PMID 38254200›Full record

ArticleJournal of cheminformatics2024

MATEO: intermolecular α-amidoalkylation theoretical enantioselectivity optimization. Online tool for selection and design of chiral catalysts and products.

Paula Carracedo-Reboredo, Eider Aranzamendi, Shan He, Sonia Arrasate, Cristian R Munteanu, Carlos Fernandez-Lozano, Nuria Sotomayor, Esther Lete, Humberto González-Díaz

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Journal of cheminformatics, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing 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

1 citing paper in PubMed.

  1. 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

9 authors.

Paula Carracedo-ReboredoDepartment of Organic and Inorganic Chemistry, Faculty of Science and Technology, University of The Basque Country (UPV/EHU), P.O. Box 644, 48080, Bilbao, Spain.
Eider AranzamendiDepartment of Organic and Inorganic Chemistry, Faculty of Science and Technology, University of The Basque Country (UPV/EHU), P.O. Box 644, 48080, Bilbao, Spain.
Shan HeDepartment of Organic and Inorganic Chemistry, Faculty of Science and Technology, University of The Basque Country (UPV/EHU), P.O. Box 644, 48080, Bilbao, Spain.
Sonia ArrasateDepartment of Organic and Inorganic Chemistry, Faculty of Science and Technology, University of The Basque Country (UPV/EHU), P.O. Box 644, 48080, Bilbao, Spain.
Cristian R MunteanuDepartment of Computer Science and Information Technologies, Faculty of Computer Science, CITIC-Research Center of Information and Communication Technologies, University of A Coruña, Campus Elviña s/n, 15071, A Coruña, Spain.
Carlos Fernandez-LozanoDepartment of Computer Science and Information Technologies, Faculty of Computer Science, CITIC-Research Center of Information and Communication Technologies, University of A Coruña, Campus Elviña s/n, 15071, A Coruña, Spain.
Nuria SotomayorDepartment of Organic and Inorganic Chemistry, Faculty of Science and Technology, University of The Basque Country (UPV/EHU), P.O. Box 644, 48080, Bilbao, Spain. nuria.sotomayor@ehu.eus.
Esther LeteDepartment of Organic and Inorganic Chemistry, Faculty of Science and Technology, University of The Basque Country (UPV/EHU), P.O. Box 644, 48080, Bilbao, Spain. esther.lete@ehu.eus.
Humberto González-DíazDepartment of Organic and Inorganic Chemistry, Faculty of Science and Technology, University of The Basque Country (UPV/EHU), P.O. Box 644, 48080, Bilbao, Spain. humberto.gonzalezdiaz@ehu.eus.

Funding

Eusko Jaurlaritza IT1558-22Ministerio de Ciencia e Innovación PID2019-104148GB-I00Xunta de Galicia CIGUS
6 · The paper itself

Abstract

The enantioselective Brønsted acid-catalyzed α-amidoalkylation reaction is a useful procedure is for the production of new drugs and natural products. In this context, Chiral Phosphoric Acid (CPA) catalysts are versatile catalysts for this type of reactions. The selection and design of new CPA catalysts for different enantioselective reactions has a dual interest because new CPA catalysts (tools) and chiral drugs or materials (products) can be obtained. However, this process is difficult and time consuming if approached from an experimental trial and error perspective. In this work, an Heuristic Perturbation-Theory and Machine Learning (HPTML) algorithm was used to seek a predictive model for CPA catalysts performance in terms of enantioselectivity in α-amidoalkylation reactions with R

Indexed as

AmidoalkylationCheminformaticsChiral phosphoric acid catalystsMachine learning

Identifiers

PMID38254200
PMCPMC10804835

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.