Prediction of small-molecule compound solubility in organic solvents by machine learning algorithms

Predicting drug/phospholipid complexation by the lightGBM method

(2020) Haoshi Gao et al.   CHEMICAL PHYSICS LETTERS

Multiple approaches for achieving drug solubility: an in silico perspective

(2020) Torsa Das et al.   DRUG DISCOVERY TODAY

Can machine learning predict drug nanocrystals?

(2020) Yuan He et al.   JOURNAL OF CONTROLLED RELEASE

Predicting Complexation Performance between Cyclodextrins and Guest Molecules by Integrated Machine learning and Molecular Modeling Techniques

(2019) Qianqian Zhao et al.   Acta Pharmaceutica Sinica B

Supervised Learning and Mass Spectrometry Predicts the in Vivo Fate of Nanomaterials

(2019) James Lazarovits et al.   ACS Nano

Computational prediction of drug solubility in water-based systems: Qualitative and quantitative approaches used in the current drug discovery and development setting

(2018) Christel A.S. Bergström et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Computer-Aided Formulation Design for a Highly Soluble Lutein–Cyclodextrin Multiple-Component Delivery System

(2018) Qianqian Zhao et al.   MOLECULAR PHARMACEUTICS

Predicting oral disintegrating tablet formulations by neural network techniques

(2018) Run Han et al.   Asian Journal of Pharmaceutical Sciences

A novel rhodol-based colorimetric and ratiometric fluorescent probe for selective detection of sulfite in living cells

(2018) Hongmin Lv et al.   Journal of the Iranian Chemical Society

Deep learning for in vitro prediction of pharmaceutical formulations

(2018) Yilong Yang et al.   Acta Pharmaceutica Sinica B

An Integrated Transfer Learning and Multitask Learning Approach for Pharmacokinetic Parameter Prediction

(2018) Zhuyifan Ye et al.   MOLECULAR PHARMACEUTICS

Calculation of the Solubility Parameter by COSMO-RS Methods and Its Influence on Asphaltene–Ionic Liquid Interactions

(2017) R. Hernández-Bravo et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Predicting Flory-Huggins χ from Simulations

(2017) Wenlin Zhang et al.   PHYSICAL REVIEW LETTERS

Determination and prediction of solubilities of active pharmaceutical ingredients in selected organic solvents

(2015) Hiroyuki Matsuda et al.   FLUID PHASE EQUILIBRIA

Deep learning

(2015) Yann LeCun et al.   NATURE

PubChem Substance and Compound databases

(2015) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

Machine learning: Trends, perspectives, and prospects

(2015) M. I. Jordan et al.   SCIENCE

Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules

(2014) James L. McDonagh et al.   Journal of Chemical Information and Modeling

Is Experimental Data Quality the Limiting Factor in Predicting the Aqueous Solubility of Druglike Molecules?

(2014) David S. Palmer et al.   MOLECULAR PHARMACEUTICS

Development and evaluation of lafutidine solid dispersion via hot melt extrusion: Investigating drug-polymer miscibility with advanced characterisation

(2014) Ritesh Fule et al.   Asian Journal of Pharmaceutical Sciences

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

First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules

(2012) David S. Palmer et al.   Journal of Chemical Theory and Computation

An evaluation of thermodynamic models for the prediction of drug and drug-like molecule solubility in organic solvents

(2011) Baptiste Bouillot et al.   FLUID PHASE EQUILIBRIA

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

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

Prediction of Solubility of Drugs and Other Compounds in Organic Solvents

(2009) Michael H. Abraham et al.   JOURNAL OF PHARMACEUTICAL SCIENCES