Molpher-lib

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378050%3A_____%2F17%3A00488889" target="_blank" >RIV/68378050:_____/17:00488889 - isvavai.cz</a>

Result on the web

<a href="https://lich-uct.github.io/molpher-lib/" target="_blank" >https://lich-uct.github.io/molpher-lib/</a>

DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Molpher-lib

Original language description

Molpher is a scalable interactive software for the continuous exploration of the chemical space. Molpher is based on a novel method of 'molecular morphing', which systematically explores the chemical space by applying small structural changes (e.g., add and remove atom or bond, change atom type, etc.) to the starting molecule in order to continuously 'morph' its structure to the target molecule. Molpher thus generates a library of compounds covering small yet relevant subset of the chemical space. We suggest that compounds encountered along the path provide valuable starting points for other experiments (either in silico, or in vitro/in vivo) assessing their biological activities. In addition, our method can be used as a useful tool for the study of the properties of the chemical space.

Czech name

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Czech description

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Type

R - Software

CEP classification

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OECD FORD branch

10201 - Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)

Project

<a href="/en/project/LM2015063" target="_blank" >LM2015063: National Infrastructure for Chemical Biology</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2017

Confidentiality

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

Internal product ID

S-2017-1

Technical parameters

Licence: https://www.gnu.org/licenses/gpl.html

Economical parameters

Open source software - zvýšení kvality života obyvatelstva

Owner IČO

68378050

Owner name

Ústav molekulární genetiky AV ČR, v.vi.