23 citations · 28 across the 4 of their papers we have counts for
4 papers
TopP-S: Persistent homology based multi-task deep neural networks for simultaneous predictions of partition coefficient and aqueous solubility
Kedi Wu, Zhixiong Zhao, Renxiao Wang +1
Aqueous solubility and partition coefficient are important physical properties of small molecules. Accurate theoretical prediction of aqueous solubility and partition coefficient p…
Feature functional theory - binding predictor (FFT-BP) for the blind prediction of binding free energies
Bao Wang, Zhixiong Zhao, Duc D. Nguyen +1
We present a feature functional theory - binding predictor (FFT-BP) for the protein-ligand binding affinity prediction. The underpinning assumptions of FFT-BP are as follows: i) re…
Automatic parametrization of implicit solvent models for the blind prediction of solvation free energies
Bao Wang, Chengzhang Wang, Guowei Wei
In this work, a systematic protocol is proposed to automatically parametrize implicit solvent models with polar and nonpolar components. The proposed protocol utilizes the classica…
Multiresolution topological simplification
Kelin Xia, Zhixiong Zhao, Guo-Wei Wei
Persistent homology has been devised as a promising tool for the topological simplification of complex data. However, it is computationally intractable for large data sets. In this…