All properties of organic moleculessphysical, chemical, biological, and
technologicalsdepend on their chemical structure and vary with it in a systematic way. The …

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 …

Quantitative structure–activity relationship modeling is one of the major computational tools
employed in medicinal chemistry. However, throughout its entire history it has drawn both …

• Correlation problems: those in which we have a collection of measures, all of interest in
their own right, and wish to see how and how strongly they are related.• Regression …

This paper describes a simple method for estimating the aqueous solubility (ESOL− E
stimated SOL ubility) of a compound directly from its structure. The model was derived from a …

It is widely accepted that modern QSAR began in the early 1960s. However, as long ago as
1816 scientists were making predictions about physical and chemical properties. The first …

Although thousands of quantitative structure–activity and structure–property relationships
(QSARs/QSPRs) have been published, as well as numerous papers on the correct …

Substructural fragments are proposed as a simple and safe way to encode molecular
structures in a matrix containing the occurrence of fragments of a given type. The knowledge …

In this paper we illustrate the application of the ISIDA (In SIlico design and Data Analysis)
software to perform virtual screening of large databases of compounds and reactions and to …

The literature describing neural network modelling to predict physicochemical properties of
organic compounds from the molecular structure is reviewed from the perspective of …