Zobrazeno 1 - 10
of 41
pro vyhledávání: '"Chemistry Development Kit"'
Publikováno v:
Research Ideas and Outcomes, Vol 10, Iss , Pp 1-7 (2024)
Cheminformatics is the research field that deals with information about chemical systems. This includes the chemical structure which is used in computational chemistry where quantum chemistry is too complex. The Chemistry Development Kit (CDK) was on
Externí odkaz:
https://doaj.org/article/b615771b7883428da97753af9517fc74
Autor:
Felix Bänsch, Jonas Schaub, Betül Sevindik, Samuel Behr, Julian Zander, Christoph Steinbeck, Achim Zielesny
Publikováno v:
Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-14 (2023)
Abstract Developing and implementing computational algorithms for the extraction of specific substructures from molecular graphs (in silico molecule fragmentation) is an iterative process. It involves repeated sequences of implementing a rule set, ap
Externí odkaz:
https://doaj.org/article/4acfd4152c5a425080b1cc7e9310b642
Publikováno v:
Journal of Cheminformatics, Vol 14, Iss 1, Pp 1-25 (2022)
Abstract The concept of molecular scaffolds as defining core structures of organic molecules is utilised in many areas of chemistry and cheminformatics, e.g. drug design, chemical classification, or the analysis of high-throughput screening data. Her
Externí odkaz:
https://doaj.org/article/c774b0612bab470cabc8acf1dbb99d5a
Publikováno v:
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-5 (2021)
Abstract The open rich-client Molecule Set Comparator (MSC) application enables a versatile and fast comparison of large molecule sets with a unique inter-set molecule-to-molecule mapping obtained e.g. by molecular-recognition-oriented machine learni
Externí odkaz:
https://doaj.org/article/1dd8d5056ab34e49a712804290661e51
Publikováno v:
Journal of Cheminformatics, Vol 12, Iss 1, Pp 1-20 (2020)
Abstract Sugar units in natural products are pharmacokinetically important but often redundant and therefore obstructing the study of the structure and function of the aglycon. Therefore, it is recommended to remove the sugars before a theoretical or
Externí odkaz:
https://doaj.org/article/bff0a2db70ad4a288e8949e01c03abde
Publikováno v:
Journal of Cheminformatics, Vol 11, Iss 1, Pp 1-8 (2019)
Abstract The Ertl algorithm for automated functional groups (FG) detection and extraction of organic molecules is implemented on the basis of the Chemistry Development Kit (CDK). A distinct impact of the chosen CDK aromaticity model is demonstrated b
Externí odkaz:
https://doaj.org/article/8c7d500fdf6649509e9cc06a350d897e
Akademický článek
Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.
K zobrazení výsledku je třeba se přihlásit.
Autor:
Willighagen, Egon
Presentation at the CDK 20 years (#cdk20y) retreat in Bozen/Italy in April 2022, about the prehistoric, original and current state of the CDK.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9ba2d91a73cef6a44d6c8dfdf0b8a4d1
Akademický článek
Tento výsledek nelze pro nepřihlášené uživatele zobrazit.
K zobrazení výsledku je třeba se přihlásit.
K zobrazení výsledku je třeba se přihlásit.
Publikováno v:
Journal of Cheminformatics
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-5 (2021)
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-5 (2021)
The open rich-client Molecule Set Comparator (MSC) application enables a versatile and fast comparison of large molecule sets with a unique inter-set molecule-to-molecule mapping obtained e.g. by molecular-recognition-oriented machine learning approa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e815d1aaa7a01914f02de889f2a55c5c
http://europepmc.org/articles/PMC7852119
http://europepmc.org/articles/PMC7852119