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Analysis of institutional authors

Garcia Vallve, SantiagoAuthorMulero Abellán, MiguelAuthorCereto Massagué, Adrián JoséAuthorTomas Hernández, SaraAuthorGimeno AAuthorOjeda-Montes MAuthorBeltran-Debon RAuthorPujadas GPrincipal investigator
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Review

The light and dark sides of virtual screening: What is there to know?

Publicated to:International Journal Of Molecular Sciences. 20 (6): 1375- - 2019-03-19 20(6), DOI: 10.3390/ijms20061375

Authors: Gimeno, Aleix; Jose Ojeda-Montes, Maria; Tomas-Hernandez, Sarah; Cereto-Massague, Adria; Beltran-Debon, Raul; Mulero, Miquel; Pujadas, Gerard; Garcia-Vallve, Santiago

Affiliations

Avinguda Universitat - Author
CEICS, EURECAT, TECNIO, Avinguda Univ 1, Reus 43204, Catalonia, Spain - Author
Univ Rovira & Virgili, Res Grp Cheminformat & Nutr, Dept Bioquim & Biotecnol, Campus Sescelades, E-43007 Tarragona, Catalonia, Spain - Author
Universitat Rovira i Virgili - Author

Abstract

© 2019 by the authors. Licensee MDPI, Basel, Switzerland. Virtual screening consists of using computational tools to predict potentially bioactive compounds from files containing large libraries of small molecules. Virtual screening is becoming increasingly popular in the field of drug discovery as in silico techniques are continuously being developed, improved, and made available. As most of these techniques are easy to use, both private and public organizations apply virtual screening methodologies to save resources in the laboratory. However, it is often the case that the techniques implemented in virtual screening workflows are restricted to those that the research team knows. Moreover, although the software is often easy to use, each methodology has a series of drawbacks that should be avoided so that false results or artifacts are not produced. Here, we review the most common methodologies used in virtual screening workflows in order to both introduce the inexperienced researcher to new methodologies and advise the experienced researcher on how to prevent common mistakes and the improper usage of virtual screening methodologies.

Keywords
bioactivity predictioncheminformaticsdrug discoverymedicinal chemistryAlgorithmBioactivity predictionCheminformaticsDatabaseDescriptorsDockingDrug discoveryDrug evaluation, preclinicalGenerationLigandsMedicinal chemistryMolecular docking simulationReproducibility of resultsSelectionSoftwareStrategiesUser-computer interfaceValidationVirtual screening

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal International Journal Of Molecular Sciences due to its progression and the good impact it has achieved in recent years, according to the agency WoS (JCR), it has become a reference in its field. In the year of publication of the work, 2019, it was in position 74/297, thus managing to position itself as a Q1 (Primer Cuartil), in the category Biochemistry & Molecular Biology.

From a relative perspective, and based on the normalized impact indicator calculated from World Citations provided by WoS (ESI, Clarivate), it yields a value for the citation normalization relative to the expected citation rate of: 5.32. This indicates that, compared to works in the same discipline and in the same year of publication, it ranks as a work cited above average. (source consulted: ESI Nov 14, 2024)

This information is reinforced by other indicators of the same type, which, although dynamic over time and dependent on the set of average global citations at the time of their calculation, consistently position the work at some point among the top 50% most cited in its field:

  • Weighted Average of Normalized Impact by the Scopus agency: 6.38 (source consulted: FECYT Feb 2024)
  • Field Citation Ratio (FCR) from Dimensions: 19.7 (source consulted: Dimensions May 2025)

Specifically, and according to different indexing agencies, this work has accumulated citations as of 2025-05-23, the following number of citations:

  • WoS: 162
  • Scopus: 194
  • Europe PMC: 84
  • OpenCitations: 177
Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-05-23:

  • The use, from an academic perspective evidenced by the Altmetric agency indicator referring to aggregations made by the personal bibliographic manager Mendeley, gives us a total of: 552.
  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 546 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

  • The Total Score from Altmetric: 0.25.
  • The number of mentions on the social network X (formerly Twitter): 1 (Altmetric).

It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

  • The work has been submitted to a journal whose editorial policy allows open Open Access publication.
  • Assignment of a Handle/URN as an identifier within the deposit in the Institutional Repository: http://hdl.handle.net/20.500.11797/imarina5658453
Leadership analysis of institutional authors

There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (Gimeno Vives, Aleix) and Last Author (Garcia-Vallve S).