TopP -S : Persistent homology-based multi-task deep neural networks for simultaneous predictions of partition coefficient and aqueous solubility

Quantitative Toxicity Prediction Using Topology Based Multitask Deep Neural Networks

(2018) Kedi Wu et al.   Journal of Chemical Information and Modeling

Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening

(2018) Zixuan Cang et al.   PLoS Computational Biology

Integration of element specific persistent homology and machine learning for protein-ligand binding affinity prediction

(2017) Zixuan Cang et al.   International Journal for Numerical Methods in Biomedical Engineering

TopologyNet: Topology based deep convolutional and multi-task neural networks for biomolecular property predictions

(2017) Zixuan Cang et al.   PLoS Computational Biology

Object-oriented persistent homology

(2016) Bao Wang et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Deep Neural Nets as a Method for Quantitative Structure–Activity Relationships

(2015) Junshui Ma et al.   Journal of Chemical Information and Modeling

Multiresolution persistent homology for excessively large biomolecular datasets

(2015) Kelin Xia et al.   JOURNAL OF CHEMICAL PHYSICS

Multiresolution Topological Simplification

(2015) Kelin Xia et al.   JOURNAL OF COMPUTATIONAL BIOLOGY

Persistent homology analysis of protein structure, flexibility, and folding

(2014) Kelin Xia et al.   International Journal for Numerical Methods in Biomedical Engineering

Persistent homology for the quantitative prediction of fullerene stability

(2014) Kelin Xia et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

ChemoPy: freely available python package for computational biology and chemoinformatics

(2013) Dong-Sheng Cao et al.   BIOINFORMATICS

Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules

(2013) Alessandro Lusci et al.   Journal of Chemical Information and Modeling

Context-Dependent Pre-Trained Deep Neural Networks for Large-Vocabulary Speech Recognition

(2011) G. E. Dahl et al.   IEEE Transactions on Audio Speech and Language Processing

Aqueous Solubility Prediction Based on Weighted Atom Type Counts and Solvent Accessible Surface Areas

(2009) Junmei Wang et al.   Journal of Chemical Information and Modeling

Calculation of Molecular Lipophilicity: State-of-the-Art and Comparison of LogP Methods on more than 96,000 Compounds

(2008) Raimund Mannhold et al.   JOURNAL OF PHARMACEUTICAL SCIENCES