Natural products (NPs) are primarily recognized as privileged structures to interact with
protein drug targets. Their unique characteristics and structural diversity continue to marvel …

Medicinal chemists continue to be fascinated by chalcone derivatives because of their
simple chemistry, ease of hydrogen atom manipulation, straightforward synthesis, and a …

Artificial intelligence (AI) has been widely applied in drug discovery with a major task as
molecular property prediction. Despite booming techniques in molecular representation …

Computational approaches are useful tools to interpret and guide experiments to expedite
the antibiotic drug design process. Structure-based drug design (SBDD) and ligand-based …

Background Cheminformaticians are equipped with a very rich toolbox when carrying out
molecular similarity calculations. A large number of molecular representations exist, and …

Background A survey of presences and absences of specific species across multiple
biogeographic units (or bioregions) are used in a broad area of biological studies from …

Application of machine and deep learning methods in drug discovery and cancer research
has gained a considerable amount of attention in the past years. As the field grows, it …

Similarity-search methods using molecular fingerprints are an important tool for ligand-
based virtual screening. A huge variety of fingerprints exist and their performance, usually …

The 'inverse problem'of mass spectrometric molecular identification ('given a mass spectrum,
calculate/predict the 2D structure of the molecule whence it came') is largely unsolved, and …

There are many psychological applications that require collapsing the information in a two-
mode (eg, respondents-by-attributes) binary matrix into a one-mode (eg, attributes-by …