As physical chemistry transitioned to computational chemistry, a new growth occurred in the
field with the advent of predictive catalysis, making it a key player in the optimization and …

Abstract The IUPHAR/BPS Guide to PHARMACOLOGY (GtoPdb; https://www.
guidetopharmacology. org) is an open-access, expert-curated, online database that …

Chemoinformatics is an independent inter-discipline with a broad impact in drug design and
discovery, medicinal chemistry, biochemistry, analytical and organic chemistry, natural …

Peptide structure–activity/property relationship (P-SA/PR) studies focus on understanding
how the structural variations of peptides influence their biological activities and other …

Natural products are attractive for drug discovery applications because of their distinctive
chemical structures, such as an overall large fraction of sp 3 carbon atoms, chiral centers …

Molecular dynamics (MD) simulations are ideally suited to describe conformational
ensembles of biomolecules such as proteins and nucleic acids. Microsecond-long …

In recent years, significant advancements have been made in molecular generation
algorithms aimed at facilitating drug development, and molecular diversity holds paramount …

Chemical and biological data are the cornerstone of modern drug discovery programs.
Finding qualitative yet better quantitative relationships between chemical structures and …

Due to challenges with historical data and the diversity of assay formats, in silico models for
safety-related endpoints are often based on discretized data instead of the data on a natural …

Many real‐world data mining applications involve using imbalanced datasets to obtain
predictive models. Imbalanced data can hinder the model performance of learning …