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Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico pKa Prediction
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Recent Advances in Physicochemical and ADMET Profiling in Drug Discovery
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In Silico ADMET Traffic Lights as a Tool for the Prioritization of HTS Hits
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CypScore: Quantitative Prediction of Reactivity toward Cytochromes P450 Based on Semiempirical Molecular Orbital Theory
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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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Best Practices for QSAR Model Development, Validation, and Exploitation
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The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models
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Comparative Evaluation of in Silico pKa Prediction Tools on the Gold Standard Dataset
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Determination of microscopic acid?base parameters from NMR?pH titrations
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Multiwavelength Spectrophotometric Resolution of the Micro-Equilibria of a Triprotic Amphoteric Drug: Methacycline
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Comparison of the Accuracy of Experimental and Predicted pKa Values of Basic and Acidic Compounds
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Extending pKa prediction accuracy: High-throughput pKa measurements to understand pKa modulation of new chemical series
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Triprotic acid–base microequilibria and pharmacokinetic sequelae of cetirizine
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Comparative evaluation of pKa prediction tools on a drug discovery dataset
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Multi-wavelength spectrophotometric determination of acid dissociation constants: a validation study
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Microionization constants: novel approach for the determination of the zwitterionic equilibrium of hydroxyphenylalkylamines by photometric titration
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Improving the hit-to-lead process: data-driven assessment of drug-like and lead-like screening hits
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Complete Resolution of the Microscopic Protonation Equilibria of D-myo-Inositol 1,2,6-Tris(phosphate) and Related Compounds by 31P NMR and Potentiometry
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Reoptimization of MDL Keys for Use in Drug Discovery
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In Silico Prediction of Buffer Solubility Based on Quantum-Mechanical and HQSAR- and Topology-Based Descriptors
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Evaluation of pKa Estimation Methods on 211 Druglike Compounds
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New and Original pKa Prediction Method Using Grid Molecular Interaction Fields
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The Trouble with QSAR (or How I Learned To Stop Worrying and Embrace Fallacy)
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Similarity-Based Classifier Using Topomers to Provide a Knowledge Base for hERG Channel Inhibition
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Benchmark Data Set for in Silico Prediction of Ames Mutagenicity
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Comparison of Nine Programs Predicting p K a Values of Pharmaceutical Substances
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The Protonation of Indoles: Position of Protonation
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Generation of a Set of Simple, Interpretable ADMET Rules of Thumb
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Multiwavelength Spectrophotometric Determination of Acid Dissociation Constants: Part II. First Derivative vs. Target Factor Analysis
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Protonation microequilibrium treatment of polybasic compounds with any possible symmetry
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Multiwavelength Spectrophotometric Determination of Acid Dissociation Constants. Deconvolution of Binary Mixtures of Ionizable Compounds
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How not to develop a quantitative structure–activity or structure–property relationship (QSAR/QSPR)
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Combining Cluster Analysis, Feature Selection and Multiple Support Vector Machine Models for the Identification of Human Ether‐a‐go‐go Related Gene Channel Blocking Compounds
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PHYSICAL PROPERTIES OF ALKYL PYRROLES AND THEIR SALTS
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Computational Approaches for the Prediction of pKa Values
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High-throughput pKascreening and prediction amenable for ADME profiling
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Multiwavelength Spectrophotometric Resolution of the Micro-Equilibria of Cetirizine
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How to Recognize and Workaround Pitfalls in QSAR Studies: A Critical Review
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Predicting the pKa of Small Molecules
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Resolution of Microscopic Protonation Mechanisms in Polyprotic Molecules
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Reference Module in Chemistry, Molecular Sciences and Chemical Engineering
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Additional file 1 of Ensemble completeness in conformer sampling: the case of small macrocycles
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