Related references
Note: Only part of the references are listed.Boosting Tree-Assisted Multitask Deep Learning for Small Scientific Datasets
Jian Jiang et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)
Weighted persistent homology for biomolecular data analysis
Zhenyu Meng et al.
SCIENTIFIC REPORTS (2020)
Quantitative adverse outcome pathway (qAOP) models for toxicity prediction
Nicoleta Spinu et al.
ARCHIVES OF TOXICOLOGY (2020)
Persistent spectral graph
Rui Wang et al.
INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN BIOMEDICAL ENGINEERING (2020)
A review of mathematical representations of biomolecular data
Duc Duy Nguyen et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
DG-GL: Differential geometry-based geometric learning of molecular datasets
Duc Duy Nguyen et al.
INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN BIOMEDICAL ENGINEERING (2019)
End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design
Ercheng Wang et al.
CHEMICAL REVIEWS (2019)
AGL-Score: Algebraic Graph Learning Score for Protein-Ligand Binding Scoring, Ranking, Docking, and Screening
Duc Duy Nguyen et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Efficient Toxicity Prediction via Simple Features Using Shallow Neural Networks and Decision Trees
Abdul Karim et al.
ACS OMEGA (2019)
Breaking the polar-nonpolar division in solvation free energy prediction
Bao Wang et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2018)
Quantitative Toxicity Prediction Using Topology Based Multitask Deep Neural Networks
Kedi Wu et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)
Machine Learning of Biomolecular Reaction Coordinates
Simon Brandt et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Assessing Deep and Shallow Learning Methods for Quantitative Prediction of Acute Chemical Toxicity
Ruifeng Liu et al.
TOXICOLOGICAL SCIENCES (2018)
Machine learning for molecular and materials science
Keith T. Butler et al.
NATURE (2018)
Multi-Objective Genetic Algorithm (MOGA) As a Feature Selecting Strategy in the Development of Ionic Liquids' Quantitative Toxicity Toxicity Relationship Models
Maciej Barycki et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)
Rigidity Strengthening: A Mechanism for Protein-Ligand Binding
Duc D. Nguyen et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2017)
Deep learning in neural networks: An overview
Juergen Schmidhuber
NEURAL NETWORKS (2015)
Does a More Precise Chemical Description of Protein-Ligand Complexes Lead to More Accurate Prediction of Binding Affinity?
Pedro J. Ballester et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)
Blind prediction of solvation free energies from the SAMPL4 challenge
David L. Mobley et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2014)
On the modeling of polar component of solvation energy using smooth Gaussian-based dielectric function
Lin Li et al.
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY (2014)
Multiscale multiphysics and multidomain models-Flexibility and rigidity
Kelin Xia et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Quantitative Structure-Activity Relationship Modeling of Rat Acute Toxicity by Oral Exposure
Hao Zhu et al.
CHEMICAL RESEARCH IN TOXICOLOGY (2009)
Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies
Aleksandr V. Marenich et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis
Hao Zhu et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2008)
KFC Server: interactive forecasting of protein interaction hot spots
Steven J. Darnell et al.
NUCLEIC ACIDS RESEARCH (2008)
A hierarchical clustering methodology for the estimation of toxicity
Todd M. Martin et al.
TOXICOLOGY MECHANISMS AND METHODS (2008)
Rational selection of training and test sets for the development of validated QSAR models
A Golbraikh et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2003)
Solvation model based on weighted solvent accessible surface area
JM Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)