362 citations · 588 across the 6 of their papers we have counts for
3 papers · 1 filter
A fully differentiable ligand pose optimization framework guided by deep learning and traditional scoring functions
Zechen Wang, Liangzhen Zheng, Sheng Wang +6
The machine learning (ML) and deep learning (DL) techniques are widely recognized to be powerful tools for virtual drug screening. The recently reported ML- or DL-based scoring fun…
Weighted persistent homology for osmolyte molecular aggregation and hydrogen-bonding network analysis
D Vijay Anand, Kelin Xia, Yuguang Mu
It has long been observed that trimethylamin N-oxide (TMAO) and urea demonstrate dramatically different properties in a protein folding process. Even with the enormous theoretical…
Persistent homology analysis of osmolyte molecular aggregation and their hydrogen-bonding networks
Kelin Xia, D Vijay Anand, Shikhar Saxena +1
Two types of osmolytes, i.e., trimethylamin N-oxide (TMAO) and urea, demonstrate dramatically different properties in a protein folding process. Even with the great progresses in r…