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Pregled bibliografske jedinice broj: 1095794

Drug screening with the Autodock Vina on a set of kinases without experimentally established structures


Tomić, Draško; Davidović, Davor; Janđel, Vladimir; Mesarić, Josip; Skala, Karolj; Lipić, Tomislav
Drug screening with the Autodock Vina on a set of kinases without experimentally established structures // MIPRO 2020 43rd International Convention
Rijeka, Hrvatska: IEEE, 2020. str. 395-401 doi:10.23919/mipro48935.2020.9245440 (predavanje, međunarodna recenzija, cjeloviti rad (in extenso), ostalo)


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Naslov
Drug screening with the Autodock Vina on a set of kinases without experimentally established structures

Autori
Tomić, Draško ; Davidović, Davor ; Janđel, Vladimir ; Mesarić, Josip ; Skala, Karolj ; Lipić, Tomislav

Vrsta, podvrsta i kategorija rada
Radovi u zbornicima skupova, cjeloviti rad (in extenso), ostalo

Izvornik
MIPRO 2020 43rd International Convention / - Rijeka, Hrvatska : IEEE, 2020, 395-401

Skup
MIPRO 2020 43rd International Convention

Mjesto i datum
Opatija, Hrvatska, 28.09-02.10.2020

Vrsta sudjelovanja
Predavanje

Vrsta recenzije
Međunarodna recenzija

Ključne riječi
Autodock Vina ; virtual drug screening ; drug discovery ; binding free energy ; unstructured proteins ; kinase inhibitors

Sažetak
Virtual drug screening is one of the most widelyused approaches for finding new drugs candidates. Theprocess consists in selecting one or more chemical compoundswith the highest binding free energy to target proteins. Giventhat the empirical space of chemical compounds is extremelylarge and estimated to has over 50 millions of them, findingthe most effective drug is computationally challenging.Furthermore, the vast majority of proteins still lack theexperimentally obtained 3D structures, making it hard toaccurately calculate their binding free energies with chemicalcompounds. With this in mind, the aim of our study was toinvestigate the accuracy of the Autodock Vina program in avirtual drug screening on a set of proteins that do not haveexperimentally determined structures. To do this, weperformed a virtual drug screening with the Autodock Vinaon a large set of drug-kinase pairs taken from the IDGDream Drug-Kinase Binding Prediction Challenge. Theresults obtained show that the Autodock Vina can be usedeffectively in such unstructured environments.

Izvorni jezik
Engleski

Znanstvena područja
Računarstvo, Interdisciplinarne biotehničke znanosti



POVEZANOST RADA


Projekti:
EK-KF-KK.01.1.1.01.009 - DATACROSS - Napredne metode i tehnologije u znanosti o podatcima i kooperativnim sustavima (DATACROSS) (Lončarić, Sven; Ivan, Petrović, EK ) ( POIROT)

Ustanove:
Institut "Ruđer Bošković", Zagreb,
Klinički bolnički centar Zagreb

Citiraj ovu publikaciju

Tomić, Draško; Davidović, Davor; Janđel, Vladimir; Mesarić, Josip; Skala, Karolj; Lipić, Tomislav
Drug screening with the Autodock Vina on a set of kinases without experimentally established structures // MIPRO 2020 43rd International Convention
Rijeka, Hrvatska: IEEE, 2020. str. 395-401 doi:10.23919/mipro48935.2020.9245440 (predavanje, međunarodna recenzija, cjeloviti rad (in extenso), ostalo)
Tomić, D., Davidović, D., Janđel, V., Mesarić, J., Skala, K. & Lipić, T. (2020) Drug screening with the Autodock Vina on a set of kinases without experimentally established structures. U: MIPRO 2020 43rd International Convention doi:10.23919/mipro48935.2020.9245440.
@article{article, year = {2020}, pages = {395-401}, DOI = {10.23919/mipro48935.2020.9245440}, keywords = {Autodock Vina, virtual drug screening, drug discovery, binding free energy, unstructured proteins, kinase inhibitors}, doi = {10.23919/mipro48935.2020.9245440}, title = {Drug screening with the Autodock Vina on a set of kinases without experimentally established structures}, keyword = {Autodock Vina, virtual drug screening, drug discovery, binding free energy, unstructured proteins, kinase inhibitors}, publisher = {IEEE}, publisherplace = {Opatija, Hrvatska} }
@article{article, year = {2020}, pages = {395-401}, DOI = {10.23919/mipro48935.2020.9245440}, keywords = {Autodock Vina, virtual drug screening, drug discovery, binding free energy, unstructured proteins, kinase inhibitors}, doi = {10.23919/mipro48935.2020.9245440}, title = {Drug screening with the Autodock Vina on a set of kinases without experimentally established structures}, keyword = {Autodock Vina, virtual drug screening, drug discovery, binding free energy, unstructured proteins, kinase inhibitors}, publisher = {IEEE}, publisherplace = {Opatija, Hrvatska} }

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