'Proteochemometric modeling'is a bioactivity modeling technique founded on the description
of both small molecules (the ligands), and proteins (the targets). By combining those two …

Proteochemometric (PCM) modelling is a computational method to model the bioactivity of
multiple ligands against multiple related protein targets simultaneously. Hence it has been …

Natural products (NPs) are an indispensable source of drugs and they have a better
coverage of the pharmacological space than synthetic compounds, owing to their high …

Background G protein-coupled receptors (GPCRs) represent a family of well-characterized
drug targets with significant therapeutic value. Phylogenetic classifications may help to …

Proteochemometrics (PCM) is an approach for bioactivity predictive modeling which models
the relationship between protein and chemical information. Gaussian Processes (GP) …

Proteochemometric modeling (PCM) is a computational approach that can be considered an
extension of quantitative structure–activity relationship (QSAR) modeling, where a single …

Background Large-scale bioactivity/SAR Open Data has recently become available, and this
has allowed new analyses and approaches to be developed to help address the productivity …

The difference between biologically active molecules and drugs is that the latter balance an
array of related and unrelated properties required for administration to patients. Inevitability …

Chemogenomic approaches, which link ligand chemistry to bioactivity against targets (and,
by extension, to phenotypes) are becoming more and more important due to the increasing …

Background Protein domains are evolutionarily conserved building blocks for protein
structure and function, which are conventionally identified based on protein sequence or …