Computational methods are increasingly used to streamline and enhance the lead discovery
and optimization process. However, accurate prediction of absorption, distribution …

The number of new chemical entities has remained rather constant (averaging 37 per year)
in the past decade, despite the multiple-fold increase in the number of compounds that are …

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 …

As a consequence of recent advances in the field of High Throughput Screening, the
systematic testing (“in vitro profiling”) of compounds against a panel of targets covering …

Recent developments in combinatorial molecular design using virtual screening methods
are summarised. These include similarity-based compound clustering techniques, structure …

This paper introduces a novel molecular description topological (2D) fuzzy pharmacophore
triplets, 2D-FPT using the number of interposed bonds as the measure of separation …

Compound 1 obtained by random screening and displaying a micromolar activity on the μ
opiate receptor was chosen as a starting point for optimization. Two complementary …

Molecular similarity is widely used in virtual screening. There are a very large number of
possible combinations of molecular descriptors and analysis methods that can be combined …

Two compounds, obtained by random screening, and displaying micromolar activities on the
μ opiate receptor were used as starting points for optimization. In that work, the traditional …

This paper reviews the main efforts undertaken up to date in order to understand, rationalize
and apply the similarity principle (similar compounds=> similar properties) as a …