Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …

The key objectives of medicinal chemistry are to efficiently design and synthesize bioactive
compounds that have the potential to become safe and efficacious drugs. Most medicinal …

Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural
sciences. Today, AI has started to advance natural sciences by improving, accelerating, and …

When faced with unfamiliar reaction space, synthetic chemists typically apply the reported
conditions (reagents, catalyst, solvent and additives) of a successful reaction to a desired …

As more data are introduced in the building of models of chemical reactivity, the mechanistic
component can be reduced until 'big data'applications are reached. These methods no …

Multivariate Linear Regression (MLR) models utilizing computationally-derived and
empirically-derived physical organic molecular descriptors are described in this review …

This is an overview of successes in the realm of catalytic homogeneous asymmetric
hydrogenation of substrates primarily of interest in the synthesis of pharmaceuticals in order …

Catalyst discovery is increasingly relying on computational chemistry, and many of the
computational tools are currently being automated. The state of this automation and the …

This article provides an overview on an automated reaction path search method called
artificial force induced reaction (AFIR). The AFIR method induces various chemical …

The dawn of the 21st century has brought with it a surge of research related to computer-
guided approaches to catalyst design. In the past two decades, chemoinformatics, the …