ReviewThe AAPS journal2006
Recent progress in the computational prediction of aqueous solubility and absorption.
Review in The AAPS journal, 2006. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
12 citing papers in PubMed.
- Will we ever be able to accurately predict solubility?Scientific data · 2024Article
- Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery.Frontiers in molecular biosciences · 2020Review
- Vibrational spectral analysis, XRD-structure, computation, exo⇔endo isomerization and non-linear optical crystal of 5-((5-chloro-1BMC chemistry · 2019Article
- Computational prediction of drug solubility in water-based systems: Qualitative and quantitative approaches used in the current drug discovery and development setting.International journal of pharmaceutics · 2018Review
- Computational prediction of drug solubility in lipid based formulation excipients.Pharmaceutical research · 2013Article
- Computational analysis of structure-based interactions and ligand properties can predict efflux effects on antibiotics.European journal of medicinal chemistry · 2012Article
- A prediction model for oral bioavailability of drugs using physicochemical properties by support vector machine.Journal of natural science, biology, and medicine · 2011Article
- Binary classification of aqueous solubility using support vector machines with reduction and recombination feature selection.Journal of chemical information and modeling · 2011Article
- QSPR studies on aqueous solubilities of drug-like compounds.International journal of molecular sciences · 2009Review
- Three-class classification models of logS and logP derived by using GA-CG-SVM approach.Molecular diversity · 2009Article
- Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules.Journal of computer-aided molecular design · 2007Article
- Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules.Journal of computer-aided molecular design · 2007Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The computational prediction of aqueous solubility and/or human absorption has been the goal of many researchers in recent years. Such an in silico counterpart to the biopharmaceutical classification system (BCS) would have great utility. This review focuses on recent developments in the computational prediction of aqueous solubility, P-glycoprotein transport, and passive absorption. We find that, while great progress has been achieved, models that can reliably affect chemistry and development are still lacking. We briefly discuss aspects of emerging scientific understanding that may lead to breakthroughs in the computational modeling of these properties.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.