Herein we will focus on the use of quantum mechanics (QM) in drug design (DD) to solve
disparate problems from scoring protein–ligand poses to building QM QSAR models …

Historically, regulations governing chemical use have often focused on widely used
chemicals and acute human health effects of exposure to them, as well as their potential to …

Ligand enrichment among top-ranking hits is a key metric of molecular docking. To avoid
bias, decoys should resemble ligands physically, so that enrichment is not simply a …

At the very heart of the role of a medicinal chemist or drug designer is the ability to link
chemical structure to molecular properties. This is the structureÀactivity relationship (SAR) or …

The ability to interpret the predictions made by quantitative structure–activity relationships
(QSARs) offers a number of advantages. While QSARs built using nonlinear modeling …

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 …

A broad variety of medicinal chemistry approaches can be used for the identification of hits,
generation of leads, as well as to accelerate the development of high quality drug …

The superposition of small molecules is a standard technique in molecular modeling and for
some more advanced in silico applications of drug discovery a critical prerequisite. The aims …

The quality of QSAR (Quantitative Structure− Activity Relationships) predictions depends on
a large number of factors including the descriptor set, the statistical method, and the data …

The present work proposes a unified conceptual framework to describe and quantify the
important issue of the Applicability Domains (AD) of Quantitative Structure− Activity …