Chembee rapid prototyping
Project description
This is a modelling Kit automatizing the first iteration of modelling for a given dataset. The perspective is not algorithm specific but rather dataset specific. In the end data creates value. The package shall help findin the best treatment for a given dataset fast.
Automatizing rapid prototyping for environmental degradation modelling and other endpoints.
The package merges CADD and Environmental Sciences.
The software Pattern is as follows:
And follow solid principles
Chembee
Data processing for chemistry and drug design
Visuals
Get to know your data with especially polar charts.
Example Biodegradability
Is
Is Not
Aha! We have a relation to drug design here.
References
- Ruiz-Moreno, A. J., Reyes-Romero, A., Dömling, A., & Velasco-Velázquez, M. A. (2021). In silico design and selection of new tetrahydroisoquinoline-based CD44 antagonist candidates. Molecules (Basel, Switzerland), 26(7), 1877.
- Lunghini F, Marcou G, Gantzer P, Azam P, Horvath D, Van Miert E, Varnek A. 2020 Modelling of ready biodegradability based on combined public and industrial data sources. SAR QSAR Environ. Res. 31, 171–186. (doi:10.1080/1062936X.2019.1697360)
- Elsayad AM, Nassef AM, Al-Dhaifallah M, Elsayad KA. 2020 Classification of biodegradable substances using balanced random trees and boosted c5.0 decision trees. Int. J. Environ. Res. Public Health 17, 1–22. (doi:10.3390/ijerph17249322)
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