IDEAS home Printed from https://ideas.repec.org/a/gam/jmathe/v10y2022i9p1543-d808262.html
   My bibliography  Save this article

Computer-Aided Methods for Molecular Classification

Author

Listed:
  • Alina Bărbulescu

    (Department of Civil Engineering, Transilvania University of Brașov, 5 Turnului Street, 900152 Brașov, Romania)

  • Lucica Barbeș

    (Department of Chemisty and Chemical Engineering, Faculty of Applied Sciences and Engineering, Ovidius University of Constanța, 124 Mamaia Bd., 900527 Constanta, Romania)

  • Cristian Ștefan Dumitriu

    (SC Utilnavorep SA, 55 Aurel Vlaicu Av., 900055 Constanta, Romania)

Abstract

The study aims to analyze the degree of similarity of some molecules belonging to two subgroups of Aminoalkylindoles. After extracting the molecules’ characteristics using Cheminformatics methods, and the computation of the Tanimoto coefficients, dendrograms and heatmaps were built to reveal the degree of similarity of the analyzed drugs. Some atom-pair similarities between the molecules in the same group were detected. The clusters determined by the k-means method divided the Benzoylindoles into two subgroups but kept all the Phenylacetylindoles together in the same set. The activity spectrum of the elements in each group was also analyzed, and similarities have been emphasized. The clustering has been validated using the Kruskal–Wallis test on the series of computed probabilities of the main effects.

Suggested Citation

  • Alina Bărbulescu & Lucica Barbeș & Cristian Ștefan Dumitriu, 2022. "Computer-Aided Methods for Molecular Classification," Mathematics, MDPI, vol. 10(9), pages 1-19, May.
    • Handle: RePEc:gam:jmathe:v:10:y:2022:i:9:p:1543-:d:808262
    as

    Download full text from publisher

    File URL: https://www.mdpi.com/2227-7390/10/9/1543/pdf
    Download Restriction: no
    File URL: https://www.mdpi.com/2227-7390/10/9/1543/
    Download Restriction: no
    ---><---

    References listed on IDEAS

    as
    1. C. J. Marth & G. M. Gallego & J. C. Lee & T. P. Lebold & S. Kulyk & K. G. M. Kou & J. Qin & R. Lilien & R. Sarpong, 2015. "Network-analysis-guided synthesis of weisaconitine D and liljestrandinine," Nature, Nature, vol. 528(7583), pages 493-498, December.
    2. Guha, Rajarshi, 2007. "Chemical Informatics Functionality in R," Journal of Statistical Software, Foundation for Open Access Statistics, vol. 18(i05).
    Full references (including those not matched with items on IDEAS)

    Most related items

    These are the items that most often cite the same works as this one and are cited by the same works as this one.
    1. Jenna E. Leeuwen & Wail Ba-Alawi & Emily Branchard & Jennifer Cruickshank & Wiebke Schormann & Joseph Longo & Jennifer Silvester & Peter L. Gross & David W. Andrews & David W. Cescon & Benjamin Haibe-, 2022. "Computational pharmacogenomic screen identifies drugs that potentiate the anti-breast cancer activity of statins," Nature Communications, Nature, vol. 13(1), pages 1-17, December.
    2. Mullen, Katharine M. & van Stokkum, Ivo H. M., 2007. "An Introduction to the "Special Volume Spectroscopy and Chemometrics in R"," Journal of Statistical Software, Foundation for Open Access Statistics, vol. 18(i01).
    3. repec:jss:jstsof:18:i01 is not listed on IDEAS
    4. Anna Cichonska & Balaguru Ravikumar & Elina Parri & Sanna Timonen & Tapio Pahikkala & Antti Airola & Krister Wennerberg & Juho Rousu & Tero Aittokallio, 2017. "Computational-experimental approach to drug-target interaction mapping: A case study on kinase inhibitors," PLOS Computational Biology, Public Library of Science, vol. 13(8), pages 1-28, August.
    5. Aleksandr Ianevski & Kristen Nader & Kyriaki Driva & Wojciech Senkowski & Daria Bulanova & Lidia Moyano-Galceran & Tanja Ruokoranta & Heikki Kuusanmäki & Nemo Ikonen & Philipp Sergeev & Markus Vähä-Ko, 2024. "Single-cell transcriptomes identify patient-tailored therapies for selective co-inhibition of cancer clones," Nature Communications, Nature, vol. 15(1), pages 1-16, December.
    6. Stefan Wiesler & Goh Sennari & Mihai V. Popescu & Kristen E. Gardner & Kazuhiro Aida & Robert S. Paton & Richmond Sarpong, 2024. "Late-stage benzenoid-to-troponoid skeletal modification of the cephalotanes exemplified by the total synthesis of harringtonolide," Nature Communications, Nature, vol. 15(1), pages 1-8, December.

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:gam:jmathe:v:10:y:2022:i:9:p:1543-:d:808262. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: MDPI Indexing Manager (email available below). General contact details of provider: https://www.mdpi.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.