fragment and quantitative approaches, chemogenomics based solutions, chemometrics moving, quantum aspects such as pharmacophore modeling, quantitative structure activity relationship, core hopping and high throughput screening accordance with molecular docking and dynamics, ADME prediction and many more [[31],...
On the basis of this (and the fact that ErG retrieves structurally more dissimilar compounds due to its potential to perform scaffold-hopping), the combination of wErG and FlexX is successfully explored. Overall, wErG is not only an easily applicable weighting procedure that efficiently identifies...
The use of ligand-based de novo design for scaffold hopping and sidechain optimization: two case studies. Bioorg. Med. Chem, 2008, 16, 422-427.Feher M, Gao Y, Baber JC, Shirley WA, Saunders J. The use of ligand-based de novo design for scaffold hopping and sidechain optimization: two...
While their methods also do not rely on the explicit molecular structures, they differ from our work in terms of the core algorithms used and the results achieved as described in subsequent sections. Additionally, the superior performance demonstrated by the collaborative filtering algorithm discussed ...