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In SilicoPhysicochemical Parameter Predictions
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Design of drugs involving the concepts and theories of drug metabolism and pharmacokinetics
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Estimation of the aqueous solubility I: Application to organic nonelectrolytes
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The Role of Plasma Protein Binding in Drug Discovery
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Physiologically based pharmacokinetic modelling 2: Predicting the tissue distribution of acids, very weak bases, neutrals and zwitterions
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PAMPA—critical factors for better predictions of absorption
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Calculation of Molecular Lipophilicity: State-of-the-Art and Comparison of LogP Methods on more than 96,000 Compounds
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The Developability Classification System: Application of Biopharmaceutics Concepts to Formulation Development
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In Vitro Measurement of Drug Efficiency Index to Aid Early Lead Optimization
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Solubility and partitioning I: Solubility of nonelectrolytes in water
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Hydrogen Bonding. 32. An Analysis of Water-Octanol and Water-Alkane Partitioning and the Δlog P Parameter of Seiler
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Microscale Determination of Dissociation Constants of Multivalent Pharmaceuticals by Capillary Electrophoresis
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Partitioning of Ionizing Molecules between Aqueous Buffers and Phospholipid Vesicles
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Automated QSAR with a Hierarchy of Global and Local Models
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Estimation of Caco‐2 Cell Permeability using Calculated Molecular Descriptors
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Accurate In Silico log P Predictions: One Can't Embrace the Unembraceable
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pK a Prediction for Organic Acids and Bases
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Blood-Brain Barrier Permeation: Molecular Parameters Governing Passive Diffusion
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Transport approaches to the biopharmaceutical design of oral drug delivery systems: prediction of intestinal absorption
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Partition coefficients in vitro: artificial membranes as a standardized distribution model
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Potentiometric and spectrophotometric pKa determination of water-insoluble compounds: Validation study in a new cosolvent system
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Solubility of sparingly-soluble ionizable drugs
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High throughput solubility determination with application to selection of compounds for fragment screening
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An aminomethylpyrimidine DPP-IV inhibitor with improved properties
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Physiochemical drug properties associated with in vivo toxicological outcomes
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Strategies to improve in vivo toxicology outcomes for basic candidate drug molecules
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Physicochemical profiling: overview of the screens
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Getting physical in drug discovery: a contemporary perspective on solubility and hydrophobicity
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Extending pKa prediction accuracy: High-throughput pKa measurements to understand pKa modulation of new chemical series
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The effect of ionized species on microsomal binding
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Prediction of solubility curves and melting properties of organic and pharmaceutical compounds
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A Highly Automated Assay for Determining the Aqueous Equilibrium Solubility of Drug Discovery Compounds
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A rapid computational filter for predicting the rate of human renal clearance
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Safety and secondary pharmacology: Successes, threats, challenges and opportunities
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On the recognition of mammalian microsomal cytochrome P450 substrates and their characteristics
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Comparative QSAR evidence for a free-radical mechanism of phenol-induced toxicity
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THE GASTRIC SECRETION OF DRUGS: A pH PARTITION HYPOTHESIS
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Estimation of aqueous solubility of organic compounds by using the general solubility equation
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Predicting the impact of physiological and biochemical processes on oral drug bioavailability
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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Modern bioavailability, bioequivalence and biopharmaceutics classification system. New scientific approaches to international regulatory standards
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Compound lipophilicity for substrate binding to human P450s in drug metabolism
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Predicting aqueous solubility from structure
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Properties of cytochrome P450 isoenzymes and their substrates part 2: properties of cytochrome P450 substrates
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Annual Reports in Computational Chemistry
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Dissection of the structure and activity of the tyrosyl-tRNA synthetase by site-directed mutagenesis
inferredcites →https://doi.org/10.1021/ci049909hopenalex-snapshot
Global and Local Computational Models for Aqueous Solubility Prediction of Drug-Like Molecules
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Evaluation of pKa Estimation Methods on 211 Druglike Compounds
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Solubility Challenge: Can You Predict Solubilities of 32 Molecules Using a Database of 100 Reliable Measurements?
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Hydrogen Bonding, Electrostatic Potential, and Molecular Design
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Comparison of Nine Programs Predicting p K a Values of Pharmaceutical Substances
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Structure−Activity Relationship Studies of Chemical Mutagens and Carcinogens: Mechanistic Investigations and Prediction Approaches
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Relationship between Lewis acid-base behavior in the gas phase and in aqueous solution. 1. Role of inductive, polarizability, and steric effects in amine ligands
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Directional hydrogen bonding to sp2- and sp3-hybridized oxygen atoms and its relevance to ligand-macromolecule interactions
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Evaluation of Physicochemical Parameters Important to the Oral Bioavailability of Peptide-like Compounds: Implications for the Synthesis of Renin Inhibitors
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Use of distribution coefficients in quantitative structure-activity relations
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Functional group contributions to drug-receptor interactions
inferredcites →https://doi.org/10.1021/jm030408hopenalex-snapshot
Prediction of Human Volume of Distribution Values for Neutral and Basic Drugs. 2. Extended Data Set and Leave-Class-Out Statistics
inferredcites →https://doi.org/10.1021/jm701122qopenalex-snapshot
Generation of a Set of Simple, Interpretable ADMET Rules of Thumb
inferredcites →https://doi.org/10.1021/jm900403jopenalex-snapshot
Physicochemical Determinants of Human Renal Clearance
inferredcites →https://doi.org/10.1021/jo00011a060openalex-snapshot
Correlations between the solvent hydrogen bond acceptor parameter .beta. and the calculated molecular electrostatic potential
inferredcites →https://doi.org/10.1021/jo01265a071openalex-snapshot
Linear free-energy relationship between partition coefficients and the aqueous solubility of organic liquids
inferredcites →https://doi.org/10.1021/js960430gopenalex-snapshot
Drug-Phospholipid Interactions. 2. Predicting the Sites of Drug Distribution Using n-Octanol/Water and Membrane/Water Distribution Coefficients
inferredcites →https://doi.org/10.1021/js9804011openalex-snapshot
Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption
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The correlation and prediction of the solubility of compounds in water using an amended solvation energy relationship
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Molecular Properties of WHO Essential Drugs and Provisional Biopharmaceutical Classification
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Development of a Generalized, Quantitative Physicochemical Model of CYP3A4 Inhibition for Use in Early Drug Discovery
inferredcites →https://doi.org/10.1023/a:1012188625088openalex-snapshot
Polar Molecular Surface Properties Predict the Intestinal Absorption of Drugs in Humans
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A Theoretical Basis for a Biopharmaceutic Drug Classification: The Correlation of in Vitro Drug Product Dissolution and in Vivo Bioavailability
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3D hydrogen bond thermodynamics (HYBOT) potentials in molecular modelling
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Inhaling medicines: delivering drugs to the body through the lungs
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The influence of drug-like concepts on decision-making in medicinal chemistry
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Do we underestimate the importance of water in cell biology?
inferredcites →https://doi.org/10.1039/p29760000089openalex-snapshot
Quantitative aspects of Lewis acidity. Part XV. Basicity of substituted pyridines and quinolines towards metal halides in diethyl ether
inferredcites →https://doi.org/10.1039/p29890001355openalex-snapshot
Hydrogen bonding. Part 9. Solute proton donor and proton acceptor scales for use in drug design
inferredcites →https://doi.org/10.1039/p29940000199openalex-snapshot
Prediction of hydrogen bond basicity from computed molecular electrostatic properties: implications for comparative molecular field analysis
inferredcites →https://doi.org/10.1046/j.1523-1755.2003.00177.xopenalex-snapshot
Stewart and beyond: New models of acid-base balance
inferredcites →https://doi.org/10.1073/pnas.1114107108openalex-snapshot
Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase
inferredcites →https://doi.org/10.1124/dmd.30.12.1497openalex-snapshot
The Influence of Nonspecific Microsomal Binding on Apparent Intrinsic Clearance, and Its Prediction from Physicochemical Properties
inferredcites →https://doi.org/10.1177/00970002042006005openalex-snapshot
A Mechanistic Approach to Understanding the Factors Affecting Drug Absorption: A Review of Fundamentals
inferredcites →https://doi.org/10.1177/1087057110396372openalex-snapshot
A Method for Measuring the Lipophilicity of Compounds in Mixtures of 10
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Drug-induced phospholipidosis: issues and future directions
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Computational models to predict aqueous drug solubility, permeability and intestinal absorption
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In silicoprediction of aqueous solubility
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Towards Quantitative Prediction of Oral Drug Absorption
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In Vitro Solubility Assays in Drug Discovery
inferredcites →https://doi.org/10.2174/138920008786485155openalex-snapshot
Using Measured pKa, LogP and Solubility to Investigate Supersaturation and Predict BCS Class
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Hydrophobicity - Shake Flasks, Protein Folding and Drug Discovery
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In-Silico ADME Models: A General Assessment of their Utility in Drug Discovery Applications
inferredcites →https://doi.org/10.2174/157340905774330318openalex-snapshot
In Silico ADME Prediction: Data Sets and Models
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