PMID: 11922952Mar 30, 2002Paper

Prediction of drug solubility from structure

Advanced Drug Delivery Reviews
William L Jorgensen, Erin M Duffy

Abstract

The aqueous solubility of a drug is an important factor affecting its bioavailability. Numerous computational methods have been developed for the prediction of aqueous solubility from a compound's structure. A review is provided of the methodology and quality of results for the most useful procedures including the model implemented in the QikProp program. Viable methods now exist for predictions with less than 1 log unit uncertainty, which is adequate for prescreening synthetic candidates or design of combinatorial libraries. Further progress with predictive methods would require an experimental database of highly accurate solubilities for a large, diverse collection of drug-like molecules.

References

Aug 1, 1980·Journal of Pharmaceutical Sciences·S H Yalkowsky, S C Valvani
Jun 5, 1998·Journal of Chemical Information and Computer Sciences·J HuuskonenJ Taskinen
Jun 13, 2000·Journal of Chemical Information and Computer Sciences·J Huuskonen
Jun 24, 2000·Bioorganic & Medicinal Chemistry Letters·W L Jorgensen, E M Duffy
Aug 16, 2000·Acta Crystallographica. Section B, Structural Science·J P LommerseD E Williams
Feb 13, 2001·Journal of Pharmaceutical Sciences·N Jain, S H Yalkowsky
Mar 30, 2001·Journal of Chemical Information and Computer Sciences·G Klopman, H Zhu
May 29, 2001·Combinatorial Chemistry & High Throughput Screening·J Huuskonen
Oct 18, 2001·Journal of Chemical Information and Computer Sciences·N R McElroy, P C Jurs
Dec 26, 2001·Journal of Chemical Information and Computer Sciences·I V TetkoA E Villa

❮ Previous
Next ❯

Citations

Jun 19, 2009·Journal of Computer-aided Molecular Design·Shereena M ArifPeter Willett
Apr 15, 2004·International Journal of Pharmaceutics·Vimon Tantishaiyakul
Apr 3, 2003·The Science of the Total Environment·Ping YangA Kettrup
Feb 15, 2005·Drug Discovery Today·John S Delaney
Mar 26, 2009·Accounts of Chemical Research·William L Jorgensen
Feb 15, 2008·Journal of Combinatorial Chemistry·Shuli MaoKay M Brummond
Apr 16, 2009·Journal of Combinatorial Chemistry·Kay M BrummondBilly W Day
Jun 26, 2013·Journal of Chemical Information and Modeling·Alessandro LusciPierre Baldi
Oct 11, 2013·Journal of the American Chemical Society·Shreyas ShahKi-Bum Lee
Oct 25, 2013·Journal of the American Chemical Society·Won-Gil LeeWilliam L Jorgensen
May 20, 2008·SAR and QSAR in Environmental Research·J HuuskonenD T Manallack
Jun 23, 2009·SAR and QSAR in Environmental Research·J C DeardenK L E Kaiser
Feb 17, 2005·Bioinformatics·Svava Osk JónsdóttirSøren Brunak
Nov 16, 2013·Organic and Medicinal Chemistry Letters·Fidele Ntie-KangSimon Mn Efange
Apr 6, 2006·The AAPS Journal·Stephen R Johnson, Weifan Zheng
May 1, 2013·Drug Design, Development and Therapy·Lei LiuKuo-Chen Chou
Mar 5, 2014·Drug Design, Development and Therapy·Cristina Fernández-FernándezNadine Jagerovic
Jan 1, 2013·Bioinformation·Kesavan Sabitha, Thangarajan Rajkumar
Jan 24, 2014·Journal of Molecular Modeling·Fidele Ntie-KangSimon M N Efange
Feb 21, 2014·Journal of Computer-aided Molecular Design·Hwangseo Park
Jul 26, 2014·European Journal of Medicinal Chemistry·Stephanie S SchweikerIan D Jenkins
Nov 5, 2014·BMC Complementary and Alternative Medicine·Haixing YangYonghua Wang
Jul 10, 2008·Expert Opinion on Drug Metabolism & Toxicology·Tingjun Hou, Junmei Wang
Dec 15, 2015·Accounts of Chemical Research·Shreyas ShahKi-Bum Lee
Dec 6, 2011·Drug Discovery Today·Li DiTakashi Mano
Feb 24, 2010·Journal of Pharmacological and Toxicological Methods·Sandhya Kortagere, Sean Ekins

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.