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'quality'of small-molecule drug candidates, encompassing aspects including their
potency, selectivity and ADMET (absorption, distribution, metabolism, excretion and toxicity) …

Abstract ChEMBL is an Open Data database containing binding, functional and ADMET
information for a large number of drug-like bioactive compounds. These data are manually …

At the very heart of the role of a medicinal chemist or drug designer is the ability to link
chemical structure to molecular properties. This is the structureÀactivity relationship (SAR) or …

In silico tools to investigate absorption, distribution, metabolism, excretion, and
pharmacokinetics (ADME-PK) properties of new chemical entities are an integral part of the …

The replacement of oxygenated functionality (hydroxy and alkoxy) with a fluorine atom is a
commonly used bioisosteric replacement in medicinal chemistry. In this paper, we use …

Drug‐induced blockade of human ether‐a‐go‐go‐related gene (hERG) remains a major
impediment in delivering safe drugs to the market. Several drugs have been withdrawn from …

Abstract Poly (ADP-ribose) Polymerase 1 (PARP1), one of the most investigated 18
membered PARP family enzymes, is involved in a variety of cellular functions including DNA …

Matched molecular pair analysis (MMPA) is a tool to extract knowledge of medicinal
chemistry from existing experimental data, and it relates changes in activities or properties to …

Matched molecular pair analysis (MMPA) enables the automated and systematic
compilation of medicinal chemistry rules from compound/property data sets. Here we …