This paper summarizes recent work at the University of Sheffield on virtual screening
methods that use 2D fingerprint measures of structural similarity. A detailed comparison of a …

Molecular Informatics utilises many ideas and concepts to find relationships between
molecules. The concept of similarity, where molecules may be grouped according to their …

This paper reviews the use of similarity searching in chemical databases. It begins by
introducing the concept of similarity searching, differentiating it from the more common …

To design diverse combinatorial libraries or to select diverse compounds to augment a
screening collection, computational chemists frequently reject compounds that are≥ 0.85 …

We present the results of an extensive computational study in which we show that combining
scoring functions in an intersection-based consensus approach results in an enhancement …

The purpose of this book is to provide an introduction to the theories and techniques of multi-
sensor data fusion. The book has been designed as a text for a one-semester graduate …

Progress in medicinal chemistry and in drug design depends on our ability to understand the
interactions of drugs with their biological targets. Classical QSAR studies describe biological …

Quantitative structure—activity relationships (QSARs) attempt to correlate chemical structure
with activity using statistical approaches. The QSAR models are useful for various purposes …

This article reviews the application of consensus scoring for cases when the target 3D
structure is known. Comparing the performance of different methods is not a trivial task, and …

The Support Vector Machine (SVM) is an algorithm that derives a model used for the
classification of data into two categories and which has good generalization properties. This …