Predicting aqueous solubility from structure

by: John S Delaney

Drug Discovery Today, Vol. 10, No. 4. (15 February 2005), pp. 289-295.

View FullText article

DOI, ScienceDirect

Reviews [Write a review of this article]

There are no reviews of this article

Find related articles from these CiteULike users

Yanno

Find related articles with these CiteULike tags

chemoinformatics, method, review

Abstract

The aqueous solubility of a drug is one of the key physical properties that affect both its ADME profile and `screenability' in HTS. This review critically surveys a range of methods that can be used to predict the solubility of a compound in water and presents some of the main issues that affect the applicability of different techniques. As ever, there are trade-offs to be made between the speed, accuracy and transparency of methods, but current programs can provide estimates to well within an order of magnitude in favourable cases. The need for new ways to predict solubility in more challenging systems (e.g. solvents such as DMSO and charged solutes) is discussed.

@article{citeulike:1926594, abstract = {The aqueous solubility of a drug is one of the key physical properties that affect both its ADME profile and `screenability' in HTS. This review critically surveys a range of methods that can be used to predict the solubility of a compound in water and presents some of the main issues that affect the applicability of different techniques. As ever, there are trade-offs to be made between the speed, accuracy and transparency of methods, but current programs can provide estimates to well within an order of magnitude in favourable cases. The need for new ways to predict solubility in more challenging systems (e.g. solvents such as DMSO and charged solutes) is discussed.}, author = {Delaney, John S. }, citeulike-article-id = {1926594}, doi = {http://dx.doi.org/10.1016/S1359-6446(04)03365-3}, journal = {Drug Discovery Today}, keywords = {chemoinformatics, method, review}, month = {February}, number = {4}, pages = {289--295}, posted-at = {2007-11-16 14:36:00}, priority = {0}, title = {Predicting aqueous solubility from structure}, url = {http://dx.doi.org/10.1016/S1359-6446(04)03365-3}, volume = {10}, year = {2005} }

RIS record

TY - JOUR ID - citeulike:1926594 L3 - citeulike-article-id:1926594 N2 - The aqueous solubility of a drug is one of the key physical properties that affect both its ADME profile and `screenability' in HTS. This review critically surveys a range of methods that can be used to predict the solubility of a compound in water and presents some of the main issues that affect the applicability of different techniques. As ever, there are trade-offs to be made between the speed, accuracy and transparency of methods, but current programs can provide estimates to well within an order of magnitude in favourable cases. The need for new ways to predict solubility in more challenging systems (e.g. solvents such as DMSO and charged solutes) is discussed. IS - 4 JF - Drug Discovery Today EP - 295 TI - Predicting aqueous solubility from structure VL - 10 SP - 289 KW - chemoinformatics KW - method KW - review AU - Delaney, John PY - 2005/02/15/ UR - http://dx.doi.org/10.1016/S1359-6446(04)03365-3 ER -

RIS BibTeX