Exploration of Chemical Space by Molecular Morphing

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F11%3A43892771" target="_blank" >RIV/60461373:22310/11:43892771 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11320/11:10099580

Výsledek na webu

<a href="http://dx.doi.org/10.1109/BIBE.2011.38" target="_blank" >http://dx.doi.org/10.1109/BIBE.2011.38</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1109/BIBE.2011.38" target="_blank" >10.1109/BIBE.2011.38</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Exploration of Chemical Space by Molecular Morphing

Popis výsledku v původním jazyce

Many areas of chemical biology, such as drug discovery, rely heavily on chemical libraries offering compounds usable in the industrial processes. However, the "universe" containing all possible compounds, the so-called chemical space, is vast, and therefore, the libraries store only its representative parts. Thus, to explore the whole chemical space and to identify all its promising parts containing e.g., drug-like molecules computational methods have to be developed and employed. In this paper, we propose a method for traveling in the chemical space called Molpher. Given two molecules, Molpher is intended to find a sequence of related compounds, called path in the chemical space, leading from the starting molecule to the target one. The path is generated by iterative application of the so-called morphing operators corresponding to simple chemical operations such as adding or removing an atom or a bond. The molecules on the resulting path represent a focused library that can be used as

Název v anglickém jazyce

Exploration of Chemical Space by Molecular Morphing

Popis výsledku anglicky

Many areas of chemical biology, such as drug discovery, rely heavily on chemical libraries offering compounds usable in the industrial processes. However, the "universe" containing all possible compounds, the so-called chemical space, is vast, and therefore, the libraries store only its representative parts. Thus, to explore the whole chemical space and to identify all its promising parts containing e.g., drug-like molecules computational methods have to be developed and employed. In this paper, we propose a method for traveling in the chemical space called Molpher. Given two molecules, Molpher is intended to find a sequence of related compounds, called path in the chemical space, leading from the starting molecule to the target one. The path is generated by iterative application of the so-called morphing operators corresponding to simple chemical operations such as adding or removing an atom or a bond. The molecules on the resulting path represent a focused library that can be used as

Druh

D - Stať ve sborníku

CEP obor

IN - Informatika

OECD FORD obor

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Projekt

<a href="/cs/project/GA201%2F09%2F0683" target="_blank" >GA201/09/0683: Vyhledávání v rozsáhlých multimediálních databázích</a><br>

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název statě ve sborníku

Proceedings of the 2011 11th IEEE International Conference on Bioinformatics and Bioengineering (BIBE 2011)

ISBN

978-0-7695-4391-8

ISSN

—

e-ISSN

—

Počet stran výsledku

8

Strana od-do

201-208

Název nakladatele

IEEE Computer Society

Místo vydání

Los Alamitos, California

Místo konání akce

Taichung, Taiwan

Datum konání akce

24. 10. 2011

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

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