Prediction of drug absorption using multivariate statistics.
Explore this paper's citation graph
Summary
Literature data on compounds both well- and poorly-absorbed in humans were used to build a statistical pattern recognition model of passive intestinal absorption, selecting PSA and AlogP98 as descriptors based on consideration of the physical processes involved in membrane permeability and the interrelationships and redundancies between available descriptors.
- Type
- article
- Published
- 2000-09-19
- Cited by
- 1,774
- References
- 80
- OpenAlex
- https://openalex.org/W2011505858
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:22176142
Keywords
Outlier, Chemistry, Molecular descriptor, Membrane permeability, Biological system
References
- Gastrointestinal absorption of drugs.
- Rising costs hold up drug discovery
- High lipophilicity decreases drug transport across intestinal epithelial cells.
- Transport and binding of methotrexate in vivo.
- Correlation between oral drug absorption in humans and apparent drug permeability coefficients in human intestinal epithelial (Caco-2) cells.
- Shapes of membrane permeability-lipophilicity curves: extension of theoretical models with an aqueous pore pathway.
- Correlation of drug absorption with molecular surface properties.
- Estimation of permeability by passive diffusion through Caco-2 cell monolayers using the drugs' lipophilicity and molecular weight.
- The fluid mosaic model of the structure of cell membranes.
- Octanol-water partition: searching for predictive models.
- An Introduction to Drug Disposition: The Basic Principles of Absorption, Distribution, Metabolism, and Excretion
- Review of theoretical passive drug absorption models: historical background, recent developments and limitations.
- Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure
- A novel method for measuring membrane-water partition coefficients of hydrophobic organic chemicals: comparison with 1-octanol-water partitioning.
- Molecular forces governing non-electrolyte permeation through cell membranes
- A general pattern for substrate recognition by P-glycoprotein.
- Computational methods for the prediction of 'drug-likeness'
- Elements of Dual Scaling: An Introduction To Practical Data Analysis
- Pharmacokinetics and metabolism in early drug discovery.
- The Influence of Culture Time and Passage Number on the Morphological and Physiological Development of Caco-2 Cells
Cited by
- TOPS-MODE approach for the prediction of blood-brain barrier permeation.
- A Novel Chemometric Method for the Prediction of Human Oral Bioavailability
- Structure-based design of β-site APP cleaving enzyme 1 (BACE1) inhibitors for the treatment of Alzheimer's disease.
- Synthesis, biological evaluation and molecular docking of benzimidazole grafted benzsulfamide-containing pyrazole ring derivatives as novel tubulin polymerization inhibitors.
- Potential Anti-Cancer Flavonoids Isolated From Caesalpinia bonduc Young Twigs and Leaves: Molecular Docking and In Silico Studies
- Docking predictions based Plasmodium falciparum phosphoethanolamine methyl transferase inhibitor identification and in-vitro antimalarial activity analysis
- Ugi Reaction Synthesis of Oxindole-Lactam Hybrids as Selective Butyrylcholinesterase Inhibitors.
- Predicting ADME properties and side effects: the BioPrint approach.
- In silico tools for drug absorption prediction
- ADME evaluation. 2. A computer model for the prediction of intestinal absorption in humans.
- Drug-like Properties: Concepts, Structure Design and Methods: from ADME to Toxicity Optimization
- Validation Study on an Information Driven Library Design Strategy
- Gold compounds with anti-HIV and immunomodulatory activity
- Development of chemogenomic approaches for prediction of protein - ligand interactions. (Développement d'approches de chémogénomique pour la prédiction des interactions protéine - ligand)
- Chemical Library Design
- Automated Structure Preparation and Its Influences on Protein-Ligand Docking and Virtual Screening
- In Silico and In Vitro Analysis of Bacoside A Aglycones and Its Derivatives as the Constituents Responsible for the Cognitive Effects of Bacopa monnieri
- Discovery and Optimization of 4-(8-(3-Fluorophenyl)-1,7-naphthyridin-6-yl)transcyclohexanecarboxylic Acid, an Improved PDE4 Inhibitor for the Treatment of Chronic Obstructive Pulmonary Disease (COPD).
- Exploration of natural product ingredients as inhibitors of human HMG-CoA reductase through structure-based virtual screening
- How do antimalarial drugs reach their intracellular targets?
Related papers
- Combinatorial QSAR Modeling of P-Glycoprotein Substrates
- Chlorine Contribution to Quantitative Structure and Activity Relationship Models of Disinfection By-Products' Quantum Chemical Descriptors and Toxicities
- QSAR analysis of salicylamide isosteres with the use of quantum chemical molecular descriptors.
- COMPUTATIONAL SCREENING AND QSAR STUDY ON A SERIES THEOPHYLLINE DERIVATIVES AS ALDH1A1 INHIBITORS
- Characterization of skin penetration processes of organic molecules using molecular similarity and QSAR analysis.
- Prediction of inhibition effect of some aliphatic and aromatic organic compounds using QSAR method
- QSAR modeling of the rodent carcinogenicity of nitrocompounds.
- QSAR modeling for predicting carcinogenic potency of nitroso-compounds using 0D-2D molecular descriptors
- Total and local (atom and atom type) molecular quadratic indices: significance interpretation, comparison to other molecular descriptors, and QSPR/QSAR applications.