Molpher-lib

0488889 - ÚMG 2018 RIV CZ eng L4 - Software
Svozil, Daniel
Molpher-lib.
Interní kód: S-2017-1 ; 2017
Technické parametry: Licence: https://www.gnu.org/licenses/gpl.html
Ekonomické parametry: Open source software - zvýšení kvality života obyvatelstva
Grant CEP: GA MŠMT LM2015063
Institucionální podpora: RVO:68378050
Klíčová slova: chemical space * molecular morphing * structural changes
Obor OECD: Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
https://lich-uct.github.io/molpher-lib/

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.
Trvalý link: http://hdl.handle.net/11104/0283414