Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Mehmet Aziz Yirik"'
Publikováno v:
Journal of Cheminformatics, Vol 14, Iss 1, Pp 1-9 (2022)
Abstract Chemical structure generators are used in cheminformatics to produce or enumerate virtual molecules based on a set of boundary conditions. The result can then be tested for properties of interest, such as adherence to measured data or for th
Externí odkaz:
https://doaj.org/article/46ee11e4345d459eaf6280983a99bf6a
Publikováno v:
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-14 (2021)
Abstract The generation of constitutional isomer chemical spaces has been a subject of cheminformatics since the early 1960s, with applications in structure elucidation and elsewhere. In order to perform such a generation efficiently, exhaustively an
Externí odkaz:
https://doaj.org/article/9f7ac76dd80144bbb2f4de7e41183ed5
Publikováno v:
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-13 (2021)
Abstract Natural products (NPs) are small molecules produced by living organisms with potential applications in pharmacology and other industries as many of them are bioactive. This potential raised great interest in NP research around the world and
Externí odkaz:
https://doaj.org/article/a8e16074fdf24529bc640afc61ce511b
Autor:
Mehmet Aziz Yirik, Christoph Steinbeck
Publikováno v:
PLoS Computational Biology, Vol 17, Iss 1, p e1008504 (2021)
Chemical graph generators are software packages to generate computer representations of chemical structures adhering to certain boundary conditions. Their development is a research topic of cheminformatics. Chemical graph generators are used in areas
Externí odkaz:
https://doaj.org/article/ac82f951a76c4101a3517dc476790bac
Publikováno v:
Journal of Visualized Experiments.
Exhaustive generation of molecular structures has numerous chemical and biochemical applications such as drug design, molecular database construction, exploration of alternative biochemistries, and many more. Mathematically speaking, these are graph
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2777c9912c149c833f0cf4b7b1a4ffc4
https://doi.org/10.3791/63632
https://doi.org/10.3791/63632
Chemical structure generators are used in cheminformatics to produce or enumerate virtual molecules based on a set of boundary conditions. The result can then be tested for properties of interest, such as adherence to measured data or for their suita
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eb214a322e7001faec79ca3a022a03d5
https://doi.org/10.26434/chemrxiv-2021-gt5lb
https://doi.org/10.26434/chemrxiv-2021-gt5lb
The chemical graph theory is a subfield of mathematical chemistry which applies classic graph theory to chemical entities and phenomena. Chemical graphs are main data structures to represent chemical structures in cheminformatics. Computable properti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::829ee38075ff3bf73f14d138d58f28c9
https://doi.org/10.20944/preprints202111.0546.v1
https://doi.org/10.20944/preprints202111.0546.v1