Until recently, the field of diversity and library design has more or less ignored
naturalproducts as a compound source. This is probably due to at least two reasons. First …

Frequent failure of drug candidates during development stages remains the major deterrent
for an early introduction of new drug molecules. The drug toxicity is the major cause of …

Prediction of aqueous solubility of organic molecules by binary QSAR was used as a test
case for a recently introduced entropy-based descriptor selection method. Property …

Often considered the workhorse of the cellular machinery, proteins are responsible for
functions ranging from molecular motors to signaling. The broad recognition of their …

Analysis of the variability of molecular descriptors in large compound databases has
recently been carried out using both the Shannon entropy (SE) and differential Shannon …

A brief history of drug design presented to make clear that there are fashions in this
important field and that they change rather rapidly. This is due in part to the fact that the way …

The overwhelming advances we have been witnessing in molecular modelling for a couple
of decades go hand in hand with the booming computer and information technologies …

For a long time the structural and molecular features of mammalian histidine decarboxylase
(EC 4.1. 1.22), the enzyme that produces histamine, have evaded characterization. We …

Nowadays, computational approaches play an important role in the design of new drug-like
compounds and optimization of pharmacotherapeutic treatment of diseases. The emerging …

Semiconducting materials, crystalline or amorphous, feature a diverse family of emergent
transient properties (excitons, free carriers, plasmons, polarons, etc.) of interest to energy …