Climate change, increasing populations, competing demands on land for production of
biofuels and declining soil quality are challenging global food security. Finding sustainable …

This two‐part Review examines how automation has contributed to different aspects of
discovery in the chemical sciences. In this first part, we describe a classification for …

Molecular discovery is a multi-objective optimization problem that requires identifying a
molecule or set of molecules that balance multiple, often competing, properties. Multi …

The clinical efficacy and safety of a drug is determined by its activity profile across many
proteins in the proteome. However, designing drugs with a specific multi-target profile is both …

A philosophy for defining what constitutes a virtual high-throughput screen is discussed, and
the choices that influence decisions at each stage of the computational funnel are …

The present article critically and comprehensively reviews the most recent reports on smart
sensors for determining glyphosate (GLP), an active agent of GLP-based herbicides (GBHs) …

Despite the dramatically increasing costs of pharmaceutical R&D, 1À3 productivity, as
measured by the number of new drugs approved each year, has languished during the past …

The “small molecule universe”(SMU), the set of all synthetically feasible organic molecules
of 500 Da molecular weight or less, is estimated to contain over 1060 structures, making …

Drug discovery is a challenging multi-objective problem where numerous pharmaceutically
important objectives need to be adequately satisfied for a solution to be found. The problem …

One of the key challenges for the medicinal chemist today is the modulation and mediation
of the potency of a small-molecule therapeutic against its biological target. In addition, it is …