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Calculation of Aqueous Solubility of Crystalline Un-Ionized Organic Chemicals and Drugs Based on Structural Similarity and Physicochemical Descriptors

https://doi.org/10.1021/ci400692n
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Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/qsar.200330840openalex-snapshot
Analysis of water solubility data on the basis of HYBOT descriptors
inferredcites →https://doi.org/10.1002/qsar.200330843openalex-snapshot
Analysis of water solubility data on the basis of HYBOT descriptors.
inferredcites →https://doi.org/10.1002/qsar.200390020openalex-snapshot
Estimation of Aqueous Solubility By The General Solubility Equation (GSE) The Easy Way
inferredcites →https://doi.org/10.1002/qsar.200430862openalex-snapshot
Analysis of Water Solubility Data on the Basis of HYBOT Descriptors. Part 3. Solubility of Solid Neutral Chemicals and Drugs
inferredcites →https://doi.org/10.1007/978-1-4615-4141-7_105openalex-snapshot
Moldivs — A New Program for Molecular Similarity and Diversity Calculations
inferredcites →https://doi.org/10.1007/978-1-4615-4141-7_26openalex-snapshot
Hydrogen Bond Contributions to Properties and Activities of Chemicals and Drugs
inferredcites →https://doi.org/10.1021/ci000039nopenalex-snapshot
CheD: Chemical Database Compilation Tool, Internet Server, and Client for SQL Servers
inferredcites →https://doi.org/10.1021/ci00063a006openalex-snapshot
Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics
inferredcites →https://doi.org/10.1021/ci010287zopenalex-snapshot
Prediction of Aqueous Solubility of Organic Compounds by the General Solubility Equation (GSE)
inferredcites →https://doi.org/10.1021/ci060064eopenalex-snapshot
Local Lazy Regression: Making Use of the Neighborhood to Improve QSAR Predictions
inferredcites →https://doi.org/10.1021/ci060132xopenalex-snapshot
A Novel Automated Lazy Learning QSAR (ALL-QSAR) Approach: Method Development, Applications, and Virtual Screening of Chemical Databases Using Validated ALL-QSAR Models
inferredcites →https://doi.org/10.1021/ci200387copenalex-snapshot
Revisiting the General Solubility Equation: In Silico Prediction of Aqueous Solubility Incorporating the Effect of Topographical Polar Surface Area
inferredcites →https://doi.org/10.1021/ci600292qopenalex-snapshot
Prediction of pH-Dependent Aqueous Solubility of Druglike Molecules
inferredcites →https://doi.org/10.1021/mp300476zopenalex-snapshot
Application of In Silico, In Vitro and Preclinical Pharmacokinetic Data for the Effective and Efficient Prediction of Human Pharmacokinetics
inferredcites →https://doi.org/10.1080/10629360108033245openalex-snapshot
Molecular Lipophilicity Calculations of Chemically Heterogeneous Chemicals and Drugs on the Basis of Structural Similarity and Physicochemical Parameters
inferredcites →https://doi.org/10.1080/1062936032000169642openalex-snapshot
Performance of (consensus) kNN QSAR for predicting estrogenic activity in a large diverse set of organic compounds
inferredcites →https://doi.org/10.1080/10629361003771025openalex-snapshot
Prediction of acute toxicity to mice by the Arithmetic Mean Toxicity (AMT) modelling approach
inferredcites →https://doi.org/10.1080/1062936x.2013.773372openalex-snapshot
QSPR prediction of physico-chemical properties for REACH
inferredcites →https://doi.org/10.1201/9781420026283openalex-snapshot
Handbook of Property Estimation Methods for Chemicals
inferredcites →https://doi.org/10.1517/17460441.1.1.31openalex-snapshot
In silicoprediction of aqueous solubility
inferredcites →https://doi.org/10.2174/1568026033452078openalex-snapshot
Theoretical Property Predictions

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/minf.201400144openalex-snapshot
In silico Prediction of Aqueous Solubility: a Comparative Study of Local and Global Predictive Models
inferred← citeshttps://doi.org/10.1007/s11427-021-1946-0openalex-snapshot
Facing small and biased data dilemma in drug discovery with enhanced federated learning approaches
inferred← citeshttps://doi.org/10.1016/j.ijpharm.2024.124817openalex-snapshot
WaSPred: A reliable AI-based water solubility predictor for small molecules
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c01189openalex-snapshot
Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models
inferred← citeshttps://doi.org/10.1038/s41597-019-0151-1openalex-snapshot
AqSolDB, a curated reference set of aqueous solubility and 2D descriptors for a diverse set of compounds
inferred← citeshttps://doi.org/10.1038/s41597-024-03105-6openalex-snapshot
Will we ever be able to accurately predict solubility?
inferred← citeshttps://doi.org/10.1080/1062936x.2017.1368704openalex-snapshot
Six global and local QSPR models of aqueous solubility at pH = 7.4 based on structural similarity and physicochemical descriptors
inferred← citeshttps://doi.org/10.1186/s13321-025-01000-9openalex-snapshot
Prediction of the water solubility by a graph convolutional-based neural network on a highly curated dataset
inferred← citeshttps://doi.org/10.18097/bmcrm00060openalex-snapshot
Hydrogen Bond Contribution to Drug Bioavailability: cheminformatics approach
inferred← citeshttps://doi.org/10.2174/1389557518666180727164417openalex-snapshot
Aqueous Drug Solubility: What Do We Measure, Calculate and QSPR Predict?
inferred← citeshttps://doi.org/10.4018/978-1-5225-0549-5.ch003openalex-snapshot
The History and Development of Quantitative Structure-Activity Relationships (QSARs)
inferred← citeshttps://doi.org/10.4018/ijqspr.2016010101openalex-snapshot
The History and Development of Quantitative Structure-Activity Relationships (QSARs)
inferred← citeshttps://doi.org/10.5562/cca3776openalex-snapshot
QSPR Models for Prediction of Aqueous Solubility: Exploring the Potency of Randić-type Indices
inferred← citeshttps://doi.org/10.5599/admet.852openalex-snapshot
ADME Prediction with KNIME: In silico aqueous solubility models based on supervised recursive machine learning approaches
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