Evidence map›Paper›PMID 36314636›Full record

ArticleJournal of chemical information and modeling2022

CAT: A Compound Attachment Tool for the Construction of Composite Chemical Compounds.

Bas van Beek, Juliette Zito, Lucas Visscher, Ivan Infante

Abstract read
In one paragraph

Article in Journal of chemical information and modeling, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.

0numbers the graph read from it
0cells of the map it votes in
3citing 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

3 citing papers in PubMed.

  1. Article
  2. Article
  3. Review
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.

Bas van BeekDivision of Theoretical Chemistry, Faculty of Science, Vrije Universiteit Amsterdam, de Boelelaan 1083, Amsterdam 1081 HV, the Netherlands.
Juliette ZitoDipartimento di Chimica e Chimica Industriale, Università degli Studi di Genova, Via Dodecaneso 31, Genova 16146, Italy.ORCID 0000-0001-9162-6946
Lucas VisscherDivision of Theoretical Chemistry, Faculty of Science, Vrije Universiteit Amsterdam, de Boelelaan 1083, Amsterdam 1081 HV, the Netherlands.ORCID 0000-0002-7748-6243
Ivan InfanteDepartment of Nanochemistry, Istituto Italiano di Tecnologia, Via Morego 30, Genova 16163, Italy.ORCID 0000-0003-3467-9376

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

The continuous improvement of computer architectures allows for the simulation of molecular systems of growing sizes. However, such calculations still require the input of initial structures, which are also becoming increasingly complex. In this work, we present CAT, a Compound Attachment Tool (source code available at https://github.com/nlesc-nano/CAT) and Python package for the automatic construction of composite chemical compounds, which supports the functionalization of organic, inorganic, and hybrid organic-inorganic materials. The CAT workflow consists in defining the anchoring sites on the reference material, usually a large molecular system denoted as a scaffold, and on the molecular species that are attached to it,

Indexed as

SoftwareComputer SimulationLigandsMolecular ConformationWorkflowLigands

Identifiers

PMID36314636
PMCPMC9976287

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.