Pregled bibliografske jedinice broj: 1219869
Visual Analytics of Structure-Activity Relationships of Natural Products and Drugs
Visual Analytics of Structure-Activity Relationships of Natural Products and Drugs // Computational Chemistry Day 2022 : Book of Abstracts
Zagreb: Institut Ruđer Bošković, 2022. str. 35-35 (poster, domaća recenzija, sažetak, znanstveni)
CROSBI ID: 1219869 Za ispravke kontaktirajte CROSBI podršku putem web obrasca
Naslov
Visual Analytics of Structure-Activity Relationships
of Natural Products and Drugs
Autori
Punčec Marina ; Stepanić Višnja ; Šmuc, Tomislav
Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni
Izvornik
Computational Chemistry Day 2022 : Book of Abstracts
/ - Zagreb : Institut Ruđer Bošković, 2022, 35-35
ISBN
978-953-6076-94-9
Skup
Computational Chemistry Day 2023
Mjesto i datum
Zagreb, Hrvatska, 24.09.2022
Vrsta sudjelovanja
Poster
Vrsta recenzije
Domaća recenzija
Ključne riječi
SAR ; natural products ; visual analytics
Sažetak
Natural products are a great source of novel molecules that can have beneficial effects on human health, not only as medicines, but also as nutrients and cosmetic ingredients. We have investigated compounds from the largest natural product database COCONUT, using data science and machine learning, and compared them with approved drugs from the ChEMBL database [1, 2]. Among the various machine learning techniques, reducing the dimensionality of the multidimensional space for the purpose of visualization enables better understanding of large data sets. In the presented case study, we used advanced exploration and visualization tools to analyze structure-activity relationships (SAR) and reveal preliminary activities for subsets of natural products. References: [1] M. Sorokina, P. Merseburger, K. Rajan, M. A. Yirik, C. Steinbeck, J. Cheminform. 13 (2021) 2. [2] A. Gaulton, L. J. Bellis, A. P. Bento, J. Chambers, M. Davies, A. Hersey, Y. Light, S. McGlinchey, D. Michalovich, B. Al-Lazikani, J. P. Overington, Nucleic Acids Res. 40 (2012) D1100–D1107.
Izvorni jezik
Engleski
Znanstvena područja
Kemija, Interdisciplinarne prirodne znanosti, Biotehnologija
POVEZANOST RADA
Projekti:
EK-EFRR-KK.01.2.1.02.0015 - In silico procjenom bioaktivnosti mikroalgi do razvoja inovativnih biobaziranih proizvoda (Roje, Marin; Čož-Rakovac, Rozelinda, EK ) ( CroRIS)
EK-KF-KK.01.1.1.01.0002 - Bioprospecting Jadranskog mora (Jerković, Igor; Dragović-Uzelac, Verica; Šantek, Božidar; Čož-Rakovac, Rozelinda; Kraljević Pavelić, Sandra; Jokić, Stela, EK ) ( CroRIS)
Ustanove:
Institut "Ruđer Bošković", Zagreb