Recent advances in combinatorial chemistry and high-throughput screening have made it
possible for chemists to synthesize large numbers of compounds. However, this is still a …

▪ Abstract Molecular docking is an invaluable tool in modern drug discovery. This review
focuses on methodological developments relevant to the field of molecular docking. The …

This introductory textbook covers all aspects of catalysis. It also bridges computational
methods, industrial applications and green chemistry, with over 600 references. The book is …

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

Chemoinformatics draws upon techniques from many disciplines including computer
science, mathematics, computational chemistry and data visualisation to tackle these …

Since the publication of the first edition, the field has changed dramatically. Scientists can
now explicitly consider 3D features in quantitative structure-activity relationship (QSAR) …

This article reviews current achievements in the field of chemoinformatics and their impact
on modern drug discovery processes. The main data mining approaches used in …

Many contemporary applications in computer-aided drug discovery and chemoinformatics
depend on representations of molecules by descriptors that capture their structural …

Dissimilarity-based compound selection has been suggested as an effective method for
selecting structurally diverse subsets of chemical databases. This article reports a …

Virtual screening can reduce costs and increase hit rates for lead discovery by eliminating
the need for robotics, reagent acquisition or production, and compound storage facilities …