Use of partition coefficients in combination with the molecular formulas of solutes to predict physicochemical properties with improved accuracy

Novel drug-drug salts of enoxacin with enhanced antibacterial activity: Insights from solubility and lipid-water partition coefficient

(2023) Jianting Li et al.   JOURNAL OF MOLECULAR LIQUIDS

Characterization and impact of peptide physicochemical properties on oral and subcutaneous delivery

(2022) Alisa Klepach et al.   ADVANCED DRUG DELIVERY REVIEWS

Mechanistic Modeling of In Vitro Skin Permeation and Extrapolation to In Vivo for Topically Applied Metronidazole Drug Products Using a Physiologically Based Pharmacokinetic Model

(2022) Sumit Arora et al.   MOLECULAR PHARMACEUTICS

Atropisomerism in Drug Discovery: A Medicinal Chemistry Perspective Inspired by Atropisomeric Class I PI3K Inhibitors

(2022) Stephane Perreault et al.   ACCOUNTS OF CHEMICAL RESEARCH

Novel quantitative structure activity relationship models for predicting hexadecane/air partition coefficients of organic compounds

(2022) Ya Wang et al.   Journal of Environmental Sciences-China

Predicting the membrane permeability of organic fluorescent probes by the deep neural network based lipophilicity descriptor DeepFl-LogP

(2021) Kareem Soliman et al.   Scientific Reports

Thermodynamics-Based Model Construction for the Accurate Prediction of Molecular Properties From Partition Coefficients

(2021) Deliang Chen et al.   Frontiers in Chemistry

Prediction of the aqueous solubility of diverse compounds by 2D-QSPR

(2020) Silvina E. Fioressi et al.   JOURNAL OF MOLECULAR LIQUIDS

A general linear free energy relationship for predicting partition coefficients of neutral organic compounds

(2020) Deliang Chen et al.   CHEMOSPHERE

Clinical Pharmacokinetics of Propranolol Hydrochloride: A Review

(2020) Muhammad Nasir Kalam et al.   CURRENT DRUG METABOLISM

Tuning the hydrophobicity of a coarse grained model of 1,2-dipalmitoyl-sn-glycero-3-phosphatidylcholine using the experimental octanol-water partition coefficient

(2020) Lucas M.P. Souza et al.   JOURNAL OF MOLECULAR LIQUIDS

Prediction of fraction unbound in microsomal and hepatocyte incubations – a comparison of methods across industry datasets

(2019) Susanne Winiwarter et al.   MOLECULAR PHARMACEUTICS

Quantitative structure‐toxicity relationship: An “in silico study” using electrophilicity and hydrophobicity as descriptors

(2019) Gourhari Jana et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Development of Predictive Models for Identifying Potential S100A9 Inhibitors Based on Machine Learning Methods

(2019) Jihyeun Lee et al.   Frontiers in Chemistry

OPERA models for predicting physicochemical properties and environmental fate endpoints

(2018) Kamel Mansouri et al.   Journal of Cheminformatics

Prediction and mechanism elucidation of analyte retention on phospholipid stationary phases (IAM-HPLC) by in silico calculated physico-chemical descriptors

(2017) Giacomo Russo et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Lipophilicity and biomimetic properties to support drug discovery

(2017) Fotios Tsopelas et al.   Expert Opinion on Drug Discovery

An equation for the prediction of human skin permeability of neutral molecules, ions and ionic species

(2017) Keda Zhang et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

The influence of hydrogen bonding on partition coefficients

(2017) Nádia Melo Borges et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The potential of immobilized artificial membrane chromatography to predict human oral absorption

(2016) Fotios Tsopelas et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Acute aquatic toxicity of organic solvents modeled by QSARs

(2016) A. Levet et al.   JOURNAL OF MOLECULAR MODELING

High-throughput logPo/w determination from UHPLC measurements: Revisiting the chromatographic hydrophobicity index

(2016) Xavier Subirats et al.   JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS

The transfer of neutral molecules from water and from the gas phase to solvents acetophenone and aniline

(2015) Michael H. Abraham et al.   JOURNAL OF MOLECULAR LIQUIDS

Blood–brain barrier permeability mechanisms in view of quantitative structure–activity relationships (QSAR)

(2015) Renata Bujak et al.   JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS

ClogPalk: a method for predicting alkane/water partition coefficient

(2013) Peter W. Kenny et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

ADMET Evaluation in Drug Discovery. 11. PharmacoKinetics Knowledge Base (PKKB): A Comprehensive Database of Pharmacokinetic and Toxic Properties for Drugs

(2012) Dongyue Cao et al.   Journal of Chemical Information and Modeling

Study on acute toxicity and structure–activity relationship of Daphnia magna exposed to naphthoquinones

(2011) Wenhua Song et al.   ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY

Qualitative prediction of blood–brain barrier permeability on a large and refined dataset

(2011) Markus Muehlbacher et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

High Throughput Screening of Physicochemical Properties and In Vitro ADME Profiling in Drug Discovery

(2009) Hong Wan et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Partition of compounds from water and from air into amides

(2009) Michael H. Abraham et al.   NEW JOURNAL OF CHEMISTRY

Using Measured pKa, LogP and Solubility to Investigate Supersaturation and Predict BCS Class

(2008) K. Box et al.   CURRENT DRUG METABOLISM

Quantitative structure-activity relationships for joint toxicity of substituted phenols and anilines to Scenedesmus obliquus

(2008) Chao WANG et al.   JOURNAL OF ENVIRONMENTAL SCIENCES

Toward Prediction of Alkane/Water Partition Coefficients

(2008) Anita Toulmin et al.   JOURNAL OF MEDICINAL CHEMISTRY

QSAR Modeling of the Blood–Brain Barrier Permeability for Diverse Organic Compounds

(2008) Liying Zhang et al.   PHARMACEUTICAL RESEARCH