Journal
MOLECULAR DIVERSITY
Volume 25, Issue 2, Pages 899-909Publisher
SPRINGER
DOI: 10.1007/s11030-020-10074-6
Keywords
Elastic network models; Quantitative structure-activity relationships (QSAR); Machine learning; Artificial intelligence; Normal modes; Serine; threonine-protein kinase inhibitors
Categories
Funding
- Natural Sciences and Engineering Research Council of Canada (NSERC)
- Canada Foundation for Innovation (CFI)
- Mount Saint Vincent University
Ask authors/readers for more resources
The elastic network model, as a novel tool, shows high accuracy and speed in predicting the activity of molecules with different chemical structures but common biological activity, making it a promising tool for industrial applications such as drug and material design.
An elastic network model (ENM) represents a molecule as a matrix of pairwise atomic interactions. Rich in coded information, ENMs are hereby proposed as a novel tool for the prediction of the activity of series of molecules, with widely different chemical structures, but a common biological activity. The new approach is developed and tested using a set of 183 inhibitors of serine/threonine-protein kinase enzyme (Plk3) which is an enzyme implicated in the regulation of cell cycle and tumorigenesis. The elastic network (EN) predictive model is found to exhibit high accuracy and speed compared to descriptor-based machine-trained modeling. EN modeling appears to be a highly promising new tool for the high demands of industrial applications such as drug and material design. Graphic abstract
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available