Solubility Prediction from Molecular Properties and Analytical Data Using an In-phase Deep Neural Network (Ip-DNN)

Ranking environmental degradation trends of plastic marine debris based on physical properties and molecular structure

(2020) Kyungjun Min et al.   Nature Communications

A review of computer-aided design of paints and coatings

(2020) Spardha Jhamb et al.   Current Opinion in Chemical Engineering

Signal Deconvolution and Noise Factor Analysis Based on a Combination of Time–Frequency Analysis and Probabilistic Sparse Matrix Factorization

(2020) Shunji Yamada et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Hansen solubility parameters obtained via molecular dynamics simulations as a route to predict siloxane surfactant adsorption

(2020) Daniël P. Faasen et al.   JOURNAL OF COLLOID AND INTERFACE SCIENCE

BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identification

(2019) Yannick Djoumbou-Feunang et al.   Journal of Cheminformatics

Role of carbonate burial in Blue Carbon budgets

(2019) V. Saderne et al.   Nature Communications

2,4,6-Tribromophenol disposition and kinetics in rodents: effects of dose, route, sex, and species

(2019) G A Knudsen et al.   TOXICOLOGICAL SCIENCES

Improved Convolutional Pose Machines for Human Pose Estimation Using Image Sensor Data

(2019) Baohua Qiang et al.   SENSORS

Application of Multivariate Adaptive Regression Splines (MARSplines) Methodology for Screening of Dicarboxylic Acids Cocrystal Using 1D and 2D Molecular Descriptors

(2019) Maciej Przybyłek et al.   CRYSTAL GROWTH & DESIGN

Critical assessment of the Hildebrand and Hansen solubility parameters for polymers

(2019) Shruti Venkatram et al.   Journal of Chemical Information and Modeling

The future of Blue Carbon science

(2019) Peter I. Macreadie et al.   Nature Communications

A Low-cost home-built NMR using Halbach magnet

(2018) Peng Yu et al.   JOURNAL OF MAGNETIC RESONANCE

Polymer Genome: A Data-Powered Polymer Informatics Platform for Property Predictions

(2018) Chiho Kim et al.   Journal of Physical Chemistry C

Linguistic measures of chemical diversity and the “keywords” of molecular collections

(2018) Michał Woźniak et al.   Scientific Reports

Deep Supervision with Intermediate Concepts

(2018) Chi Li et al.   IEEE TRANSACTIONS ON PATTERN ANALYSIS AND MACHINE INTELLIGENCE

Exploratory machine-learned theoretical chemical shifts can closely predict metabolic mixture signals

(2018) Kengo Ito et al.   Chemical Science

Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction

(2017) Connor W. Coley et al.   Journal of Chemical Information and Modeling

Synergy of synthesis, computation and NMR reveals correct baulamycin structures

(2017) Jingjing Wu et al.   NATURE

Erratum to: The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching

(2017) Egon L. Willighagen et al.   Journal of Cheminformatics

Fragment Assembly Approach Based on Graph/Network Theory with Quantum Chemistry Verifications for Assigning Multidimensional NMR Signals in Metabolite Mixtures

(2016) Kengo Ito et al.   ACS Chemical Biology

Structure and Metabolic-Flow Analysis of Molecular Complexity in a 13 C-Labeled Tree by 2D and 3D NMR

(2016) Takanori Komatsu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Application of Hansen Solubility Parameters to predict drug–nail interactions, which can assist the design of nail medicines

(2016) B. Hossin et al.   EUROPEAN JOURNAL OF PHARMACEUTICS AND BIOPHARMACEUTICS

The Effect of Molecular Conformation on the Accuracy of Theoretical 1H and 13C Chemical Shifts Calculated by Ab Initio Methods for Metabolic Mixture Analysis

(2016) Eisuke Chikayama et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Pretreatment and Integrated Analysis of Spectral Data Reveal Seaweed Similarities Based on Chemical Diversity

(2015) Feifei Wei et al.   ANALYTICAL CHEMISTRY

Prediction of 1-octanol solubilities using data from the Open Notebook Science Challenge

(2015) Michael A. Buonaiuto et al.   Chemistry Central Journal

Profiling Planktonic Biomass Using Element-Specific, Multicomponent Nuclear Magnetic Resonance Spectroscopy

(2015) Takanori Komatsu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

NMR data visualization, processing, and analysis on mobile devices

(2015) Carlos Cobas et al.   MAGNETIC RESONANCE IN CHEMISTRY

A Generally Applicable Computer Algorithm Based on the Group Additivity Method for the Calculation of Seven Molecular Descriptors: Heat of Combustion, LogPO/W, LogS, Refractivity, Polarizability, Toxicity and LogBB of Organic Compounds; Scope and Limits of Applicability

(2015) Rudolf Naef   MOLECULES

Correction: Using Hansen solubility parameters to study the encapsulation of caffeine in MOFs

(2015) Lorena Paseta et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Building Predictive Models inRUsing thecaretPackage

(2015) Max Kuhn   Journal of Statistical Software

Comparative Analysis of Chemical and Microbial Profiles in Estuarine Sediments Sampled from Kanto and Tohoku Regions in Japan

(2014) Taiga Asakura et al.   ANALYTICAL CHEMISTRY

Comprehensive Signal Assignment of 13C-Labeled Lignocellulose Using Multidimensional Solution NMR and 13C Chemical Shift Comparison with Solid-State NMR

(2013) Takanori Komatsu et al.   ANALYTICAL CHEMISTRY

Solubilization Mechanism and Characterization of the Structural Change of Bacterial Cellulose in Regenerated States through Ionic Liquid Treatment

(2012) Keiko Okushita et al.   BIOMACROMOLECULES

Molecular modeling of temperature dependence of solubility parameters for amorphous polymers

(2011) Xianping Chen et al.   JOURNAL OF MOLECULAR MODELING

PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

Optimization of Subcritical Fluid Extraction of Bioactive Compounds Using Hansen Solubility Parameters

(2009) K. Srinivas et al.   JOURNAL OF FOOD SCIENCE

Building blocks for automated elucidation of metabolites: Machine learning methods for NMR prediction

(2008) Stefan Kuhn et al.   BMC BIOINFORMATICS

Prediction of Hansen Solubility Parameters with a New Group-Contribution Method

(2008) Emmanuel Stefanis et al.   INTERNATIONAL JOURNAL OF THERMOPHYSICS

Performance Validation of Neural Network Based13C NMR Prediction Using a Publicly Available Data Source

(2008) K. A. Blinov et al.   Journal of Chemical Information and Modeling