Fluorinated pyrazoles play an important role in medicinal chemistry, drug discovery,
agrochemistry, coordination chemistry, and organometallic chemistry. Since the early 1990s …

Aliphatic three-and four-membered rings including cyclopropanes, cyclobutanes, oxetanes,
azetidines and bicyclo [1.1. 1] pentanes have been increasingly exploited in medicinal …

Graph neural networks (GNNs) have been widely used in molecular property prediction, but
explaining their black-box predictions is still a challenge. Most existing explanation methods …

Fluoroorganic chemistry has become essential in the evolution of many different but
interconnected research fields. These include the development of new materials with a …

Hydrogen-bond donors are seen to cause more problems for drug designers than hydrogen-
bond acceptors. Most of the polarity in drug-like compounds comes from hydrogen-bond …

All along the drug development process, one of the most frequent adverse side effects,
leading to the failure of drugs, is the cardiac arrhythmias. Such failure is mostly related to the …

The human brain is a uniquely complex organ, which has evolved a sophisticated protection
system to prevent injury from external insults and toxins. Designing molecules that can …

Introduction: The role of lipophilicity in drug discovery and design is a critical one.
Lipophilicity is a key physicochemical property that plays a crucial role in determining …

Fluorine substituents have become a widespread and important drug component, their
introduction facilitated by the development of safe and selective fluorinating agents …

Many drug targets are embedded within the phospholipid bilayer of cellular membranes,
including G protein-coupled receptors, ion channels, transporters and membrane-bound …