ArticleJournal of computer-aided molecular design2012
Quantum mechanical polar surface area.
Article in Journal of computer-aided molecular design, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed.
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- In Vitro Enzymatic and Computational Assessments of Pyrazole-Isatin and Pyrazole-Indole Conjugates as Anti-Diabetic, Anti-Arthritic, and Anti-Inflammatory Agents.Pharmaceutics · 2025Article
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- Potentiality of bioactive compounds as inhibitor of M protein and F protein function of human respiratory syncytial virus.In silico pharmacology · 2024Article
- Using ChEMBL to Complement Schistosome Drug Discovery.Pharmaceutics · 2023Article
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- Identification of new small molecules as dual FoxM1 and Hsp70 inhibitors using computational methods.Research in pharmaceutical sciences · 2022Article
- Network pharmacological evaluation of strigolactones efficacy as potential inhibitors against therapeutic targets of hepatocellular carcinoma.Biotechnology letters · 2022Article
- Hepatoselective Dihydroquinolizinone Bis-acids for HBsAg mRNA Degradation.ACS medicinal chemistry letters · 2021Article
- Stereoelectronic effects in stabilizing protein-N-glycan interactions revealed by experiment and machine learning.Nature chemistry · 2021Article
- Eugenol and Other Vanilloids Hamper Caenorhabditis elegans Response to Noxious Heat.Neurochemical research · 2021Article
- Elucidating the Skin Delivery of Aglycone and Glycoside Flavonoids: How the Structures Affect Cutaneous Absorption.Nutrients · 2017Article
- Molden 2.0: quantum chemistry meets proteins.Journal of computer-aided molecular design · 2017Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
A correlation has been established between the absorbed fraction of training-set molecules after oral administration in humans and the Quantum Mechanical Polar Surface Area (QMPSA). This correlation holds for the QMPSA calculated with structures where carboxyl groups are deprotonated. The correlation of the absorbed fraction and the QMPSA calculated on the neutral gas phase optimized structures is much less pronounced. This suggests that the absorption process is mainly determined by polar interactions of the drug molecules in water solution. Rules are given to derive the optimal polar/apolar ranges of the electrostatic potential.
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