Number of the records: 1
Molpher-lib
- 1.0488889 - ÚMG 2018 RIV CZ eng L4 - Software
Svozil, Daniel
Molpher-lib.
Internal code: S-2017-1 ; 2017
Technical parameters: Licence: https://www.gnu.org/licenses/gpl.html
Economic parameters: Open source software - zvýšení kvality života obyvatelstva
R&D Projects: GA MŠMT LM2015063
Institutional support: RVO:68378050
Keywords : chemical space * molecular morphing * structural changes
OECD category: 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.
Permanent Link: http://hdl.handle.net/11104/0283414
Number of the records: 1