Abstract Development of new products often relies on the discovery of novel molecules.
While conventional molecular design involves using human expertise to propose …

Two hydrogen-rich materials, H 3 S and LaH 10, synthesized at megabar pressures, have
revolutionized the field of condensed matter physics providing the first glimpse to the …

Predicting how a drug-like molecule binds to a specific protein target is a core problem in
drug discovery. An extremely fast computational binding method would enable key …

Computational approaches such as genome and metabolome mining are becoming
essential to natural products (NPs) research. Consequently, a need exists for an automated …

The rise and fall of artificial neural networks is well documented in the scientific literature of
both computer science and computational chemistry. Yet almost two decades later, we are …

Automatic Chemical Design is a framework for generating novel molecules with optimized
properties. The original scheme, featuring Bayesian optimization over the latent space of a …

Spiroindolines and spiroindoles are an important class of spirocyclic compounds present in
a wide range of pharmaceuticals and biologically important natural alkaloids. Various …

Conspectus One of the simplest questions that can be asked about molecular diversity is
how many organic molecules are possible in total? To answer this question, my research …

Drug molecules consist of a few tens of atoms connected by covalent bonds. How many
such molecules are possible in total and what is their structure? This question is of pressing …

Protein–ligand docking is an essential tool in structure-based drug design with applications
ranging from virtual high-throughput screening to pose prediction for lead optimization. Most …