We have analyzed FDA-approved macrocyclic drugs, clinical candidates, and the recent
literature to understand how macrocycles are used in drug discovery. Current drugs are …

Highlights•Evolution of Bayer's in silico ADMET platform, modelling pharmacokinetic and
physicochemical endpoints.•Application of machine learning, deep learning and artificial …

Proteolysis-targeting chimeras (PROTACs) must be cell permeable to reach their target
proteins. This is challenging as the bivalent structure of PROTACs puts them in chemical …

The conformer generator ETKDG is a stochastic search method that utilizes distance
geometry together with knowledge derived from experimental crystal structures. It has been …

This review seeks to provide a timely survey of the scope and limitations of cheminformatics
methods in natural product‐based drug discovery. Following an overview of data resources …

As drug discovery moves increasingly toward previously “undruggable” targets such as
protein–protein interactions, lead compounds are becoming larger and more lipophilic …

Protein–protein interactions are vital to biological processes, but the shape and size of their
interfaces make them hard to target using small molecules. Cyclic peptides have shown …

It has been hypothesised that drugs in the chemical space “beyond the rule of 5”(bRo5) must
behave as molecular chameleons to combine otherwise conflicting properties, including …

Molecular chameleons possess a flexibility that allows them to dynamically shield or expose
polar functionalities in response to the properties of the environment. Although the concept …

Recent literature shows that intramolecular hydrogen bond (IMHB) formation can positively
impact upon the triad of permeability, solubility, and potency of drugs and candidates. IMHB …