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 …

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

This article provides an introduction to and review of the field of computer-aided molecular
design (CAMD). It is intended to be approachable for the absolute beginner as well as useful …

In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to
chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing …

The estimation of aqueous solubilities of organic nonelectrolytes by the General Solubility
Equation (GSE) as proposed by Valvani and Yalkowsky (1980) is used in this study. The …

The aqueous solubility of liquids and solids, as log SW, has been correlated with an
amended solvation equation that incorporates a term in Σα 2 H× Σβ 2 H, where the latter are …

A comprehensive review of quantitative structure-activity relationships (QSAR) allowing the
prediction of the fate of organic compounds in the environment from their molecular …

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

Quantitative structure-activity relationship (QSAR) techniques have become indispensable
in all aspects of research into the molecular interpretation of biological properties. Today it …