Introduction: Lipinski's 1997 publication of the 'Rule of 5'(Ro5) was one of the most
influential recent medicinal chemistry publications. In the almost 15 years since the …

This review is dedicated to a survey on molecular similarity and diversity. Key findings
reported in recent investigations are selectively highlighted and summarized. Even if this …

Computational screening of compound databases has become increasingly popular in
pharmaceutical research. Virtual screening approaches can roughly be divided into target …

Importance of the field: De novo drug design serves as a tool for the discovery of new
ligands for macromolecular targets as well as optimization of known ligands. Recently …

Ligand-Based Drug Design Methodologies in Drug Discovery Process: An Overview Page 1
Current Drug Discovery Technologies, 2006, 3, 155-165 155 1570-1638/06 $50.00+.00 © …

Motivation: To gather information about available databases and chemoinformatics methods
for prediction of properties relevant to the drug discovery and optimization process. Results …

An essential feature of all practical de novo molecule generating programs is the ability to
focus the potential combinatorial explosion of grown molecules on a desired chemical …

The word 'agrochemical'has often taken on a pejorative character in the public mind. Some
of the negative tone might have coloured the perception of the industry by pharma, together …

Novel starting points for drug discovery projects are generally found either by screening
large collections of compounds or smaller more-focused libraries. Ideally, hundreds or even …

The suitability of decision trees in comparison to support vector machines for the
classification of chemical compounds into drugs and nondrugs was investigated. To account …