ArticleBioorganic & medicinal chemistry2011
Exploratory analysis of kinetic solubility measurements of a small molecule library.
Article in Bioorganic & medicinal chemistry, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
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Who cites it
20 citing papers in PubMed.
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- Development of Styryl-Modified 3,4-Dihydropyrimidin-2(1H)-ones as Potential Antitumor Agents.ChemMedChem · 2026Article
- Benchmarking ML in ADMET predictions: the practical impact of feature representations in ligand-based models.Journal of cheminformatics · 2025Article
- Laser Microinterferometry for API Solubility and Phase Equilibria: Darunavir as a Case Example.Pharmaceutics · 2025Article
- Study of the Influence of Structure-Chemical Properties of Electron Beam-Polymerized PEGDA/Gelatin Hybrid Hydrogels on the Uptake and Release Dynamics of Different Photosensitizer Molecules.Biomacromolecules · 2025Article
- Be aware of overfitting by hyperparameter optimization!Journal of cheminformatics · 2024Article
- Tackling assay interference associated with small molecules.Nature reviews. Chemistry · 2024Review
- Discovery of Novel Stimulators of Pax7 and/or MyoD: Enhancing the Efficacy of Cultured Meat Production through Culture Media Enrichment.Biosensors · 2023Article
- Design, Synthesis, and Development of pyrazolo[1,5-Pharmaceuticals (Basel, Switzerland) · 2022Article
- Design, Synthesis, and Development of Pyrazolo[1,5-Pharmaceuticals (Basel, Switzerland) · 2022Article
- AD Informer Set: Chemical tools to facilitate Alzheimer's disease drug discovery.Alzheimer's & dementia (New York, N. Y.) · 2022Article
- Do Small Molecules Activate the TrkB Receptor in the Same Manner as BDNF? Limitations of Published TrkB Low Molecular Agonists and Screening for Novel TrkB Orthosteric Agonists.Pharmaceuticals (Basel, Switzerland) · 2021Article
- Aerosol-based ligand soaking of reservoir-free protein crystals.Journal of applied crystallography · 2021Article
- Discovery of Novel Azetidine Amides as Potent Small-Molecule STAT3 Inhibitors.Journal of medicinal chemistry · 2021Article
- Prediction of aqueous intrinsic solubility of druglike molecules using Random Forest regression trained with Wiki-pS0 database.ADMET & DMPK · 2020Article
- Can small drugs predict the intrinsic aqueous solubility of 'beyond Rule of 5' big drugs?ADMET & DMPK · 2020Article
- Discovery of a Novel Dibromoquinoline Compound Exhibiting Potent Antifungal and Antivirulence Activity That Targets Metal Ion Homeostasis.ACS infectious diseases · 2018Article
- Exploring Structure-Activity Data Using the Landscape Paradigm.Wiley interdisciplinary reviews. Computational molecular science · 2012Article
- Selecting, Acquiring, and Using Small Molecule Libraries for High-Throughput Screening.Current protocols in chemical biologyArticle
Corrections and comments
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Authors and funding
9 authors.
Funding
Abstract
Kinetic solubility measurements using prototypical assay buffer conditions are presented for a ∼58,000 member library of small molecules. Analyses of the data based upon physical and calculated properties of each individual molecule were performed and resulting trends were considered in the context of commonly held opinions of how physicochemical properties influence aqueous solubility. We further analyze the data using a decision tree model for solubility prediction and via a multi-dimensional assessment of physicochemical relationships to solubility in the context of specific 'rule-breakers' relative to common dogma. The role of solubility as a determinant of assay outcome is also considered based upon each compound's cross-assay activity score for a collection of publicly available screening results. Further, the role of solubility as a governing factor for colloidal aggregation formation within a specified assay setting is examined and considered as a possible cause of a high cross-assay activity score. The results of this solubility profile should aid chemists during library design and optimization efforts and represent a useful training set for computational solubility prediction.
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Registered trials
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