Faculty of Pharmacy, Lj. (FFALJ)
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Razvoj računalniškega grafičnega vmesnika v programu PyMOL za strukturno in na osnovi-liganda podprto načrtovanje zdravil = Development of a computer graphical interface within the PyMOL programme for structure and ligand-based drug design : enoviti magistrski študij farmacija : Uniform Master's Programme PharmacyJurić, VitoVtičniki za in silico razvoj zdravil LiSiCA GUI, ProBiS H2O in ProBiS H2O MD so vtičniki za program PyMOL. PyMOL je eno najbolj razširjenih orodij za 3D molekularno vizualizacijo. Z zadnjimi ... nadgradnjami programa PyMOL so se spremenile zahteve za vtičnike, kot so sprememba zahtevanega programskega jezika iz Python 2 v Python 3 in sprememba osnove za grafični uporabniški vmesnik iz Tcl/Tk v PyQt. Te spremembe v zahtevah pomenijo, da vtičnikov LiSiCA GUI, ProBiS H2O in ProBiS H2O MD ni več mogoče zagnati in uporabljati. Odločili smo se, da jih prepišemo v skladu z zahtevami programa PyMOL in jim dodamo nove funkcije, kjer je to smiselno. Z LiSiCA GUI vtičnikom se tako lahko spet izvaja in silico 2D in 3D rešetanje na podlagi Tanimotovega indeksa; z vtičnikom ProBiS H2O je ponovno omogočena analiza ohranjenih vod na strukturi analiziranega proteina glede na strukture podobnih proteinov; z vtičnikom ProBiS H2O MD pa je usposobljena analiza ohranjenih vod na strukturi analiziranega proteina glede na spreminjane 3D strukture tekom trajektorije, dobljene z molekulsko dinamiko tega proteina. Za poenotenje vtičnikov LiSiCA GUI, ProBiS H2O in ProBiS H2O MD smo razvili tudi nov vtičnik InsilabGUI, ki vsebuje te vtičnike, kar olajša in poenostavi njihovo namestitev in medsebojno uporabo za in silico razvoj.Type of material - master's thesis ; adult, seriousPublication and manufacture - Ljubljana : [V. Jurić], 2021Language - slovenianCOBISS.SI-ID - 83835139
Author
Jurić, Vito
Other authors
Gobec, Stanislav, 1970- |
Konc, Janez
Topics
Računalniški programski jeziki |
Farmacevtska kemija |
in silico |
PyMOL |
grafični uporabniški vmesnik |
virtualno rešetanje |
ohranjena voda
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Knjižnica emšf 0000000000 JURIĆ VITO Razvoj 0000001020 IN: 0017134 Knjižnica emšf 0 JURIĆ VITO Razvoj 1020 IN: 0017134 |
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Database name | Field | Year |
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Links to authors' personal bibliographies | Links to information on researchers in the SICRIS system |
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Jurić, Vito | ![]() |
Gobec, Stanislav, 1970- | 15284 |
Konc, Janez | 25435 |
Source: Personal bibliographies
and: SICRIS
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