The drug discovery process is a rocky path that is full of challenges, with the result that very
few candidates progress from hit compound to a commercially available product, often due …

Conspectus In structure-based drug design, scoring functions are widely used for fast
evaluation of protein–ligand interactions. They are often applied in combination with …

Molecular representation learning (MRL) has gained tremendous attention due to its critical
role in learning from limited supervised data for applications like drug design. In most MRL …

The PharmMapper online tool is a web server for potential drug target identification by
reversed pharmacophore matching the query compound against an in-house …

To improve discovery of drugs for difficult targets, the opportunities of chemical space
beyond the rule of 5 (bRo5) were examined by retrospective analysis of a comprehensive …

The sc-PDB database (available at http://bioinfo-pharma. u-strasbg. fr/scPDB/) is a
comprehensive and up-to-date selection of ligandable binding sites of the Protein Data …

Bromodomains are readers of the epigenetic code that specifically bind acetyl-lysine
containing recognition sites on proteins. Recently the BET family of bromodomains has been …

Predicting protein pocket's ability to bind drug-like molecules with high affinity, ie
druggability, is of major interest in the target identification phase of drug discovery …

Assessing whether a protein structure is a good target or not before actually doing structure-
based drug design on it is an important step to speed up the ligand discovery process. This …

The drug discovery process typically involves target identification and design of suitable
drug molecules against these targets. Despite decades of experimental investigations in the …