Clustering is a data analysis technique that, when applied to a set of heterogeneous items,
identifies homogeneous subgroups as defined by a given model or measure of similarity. Of …

There is no particular point in time that determines when chemoinformatics was founded or
established. It slowly evolved from several, often quite humble beginnings. Scientists in …

Virtual screening is a widely used strategy in modern drug discovery and 2D fingerprint
similarity is an important tool that has been successfully applied to retrieve active …

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

The computer system PASS provides simultaneous prediction of several hundreds of
biological activity types for any drug-like compound. The prediction is based on the analysis …

Compound classification and virtual screening methods are capable of exploring and
exploiting molecular similarity beyond chemistry, in accordance with the similar property …

SMILES strings are the most compact text based molecular representations. Implicitly they
contain the information needed to compute all kinds of molecular structures and, thus …

High throughput biological data need to be processed, analyzed, and interpreted to address
problems in life sciences. Bioinformatics, computational biology, and systems biology deal …

Predictive models for octanol/water partition coefficient (logP), aqueous solubility (logS),
blood-brain barrier (logBB), and human intestinal absorption (HIA) were built from a …

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