Original title: Explorace chemického prostoru za pomoci scaffold hoppingu
Translated title: Scaffold hopping-based exploration of chemical space
Authors: Mikeš, Marek ; Hoksza, David (advisor) ; Krivák, Radoslav (referee)
Document type: Master’s theses
Year: 2014
Language: cze
Abstract: [cze] [eng]
Práce vychází ze SW projektu Molpher, který vznikl jako klient-server aplikace pro hledání cesty v chemickém prostoru mezi dvěmi vstupními molekulami. Cílem diplomové práce bylo rozšířit funkcionalitu o techniku scaffold hopping, kdy je molekula reprezentována zjednodušenou formou (scaffoldem). Bylo potřeba definovat několik úrovní granularity daných scaffoldů a pro každou úroveň morfovací operátory. Serverová část aplikace byla upravena, aby se neporušila silná paralelizace. Součástí práce je i experimentální ověření schopnosti nalezení cesty mezi dvojicí molekul s touto funkcionalitou a bez ní. Powered by TCPDF (www.tcpdf.org) This work is based on the Molpher SW project, which is client-server application aiding exploration of chemical space between two input molecules. Aim of master thesis was modify the current version of program to manage scaffold hopping technique. This technique represents molecule in a simplified way. The simpler molecule is called scaffold. First of all there was need to define seve- ral levels of granularity and for each level define morphing operators. Server was modified with respect for parallelization. Experimental exploration of chemical space with and without the new feature is part of this work too. Powered by TCPDF (www.tcpdf.org)
Keywords: chemical space; cheminformatics; scaffold; chemický prostor; cheminformatika; scaffold

Institution: Charles University Faculties (theses) (web)
Document availability information: Available in the Charles University Digital Repository.
Original record: http://hdl.handle.net/20.500.11956/72612

Permalink: http://www.nusl.cz/ntk/nusl-493647


The record appears in these collections:
Universities and colleges > Public universities > Charles University > Charles University Faculties (theses)
Academic theses (ETDs) > Master’s theses