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Global and Local Computational Models for Aqueous Solubility Prediction of Drug-Like Molecules

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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A Use's Guide to Principal Components
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PLS regression methods
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AQUAFAC 3: aqueous functional group activity coefficients; application to the estimation of aqueous solubility
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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Prediction of aqueous solubility for a diverse set of organic compounds based on atom-type electrotopological state indices
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Chemography: The Art of Navigating in Chemical Space
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How Does Consensus Scoring Work for Virtual Library Screening? An Idealized Computer Experiment
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Differential Shannon Entropy Analysis Identifies Molecular Property Descriptors that Predict Aqueous Solubility of Synthetic Compounds with High Accuracy in Binary QSAR Calculations
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Prediction of Aqueous Solubility and Partition Coefficient Optimized by a Genetic Algorithm Based Descriptor Selection Method
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Prediction of Aqueous Solubility for a Diverse Set of Heteroatom-Containing Organic Compounds Using a Quantitative Structure−Property Relationship
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Aqueous Solubility Prediction of Drugs Based on Molecular Topology and Neural Network Modeling
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Prediction of Aqueous Solubility of a Diverse Set of Compounds Using Quantitative Structure−Property Relationships
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Linear free-energy relationship between partition coefficients and the aqueous solubility of organic liquids
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Neural Network Modeling for Estimation of the Aqueous Solubility of Structurally Related Drugs
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pH-Metric Solubility. 2: Correlation Between the Acid-Base Titration and the Saturation Shake-Flask Solubility-pH Methods
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pH-Dependent Bidirectional Transport of Weakly Basic Drugs Across Caco-2 Monolayers: Implications for Drug–Drug Interactions
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Aqueous Solubility: Methods of Estimation for Organic Compounds
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Physicochemical Profiling (Solubility, Permeability and Charge State)

What points at this work

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

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A Tribute to Professor Per Artursson - Scientist, Explorer, Mentor, Innovator, and Giant in Pharmaceutical Research
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“Flexible-Acceptor” General Solubility Equation for beyond Rule of 5 Drugs
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