Artificial intelligence (AI) is being increasingly integrated into scientific discovery to augment
and accelerate research, hel** scientists to generate hypotheses, design experiments …

Computer-aided drug discovery has been around for decades, although the past few years
have seen a tectonic shift towards embracing computational technologies in both academia …

Psychedelics are serotonin 2A receptor agonists that can lead to profound changes in
perception, cognition and mood. In this review, we focus on the basic neurobiology …

Self-driving laboratories (SDLs) promise an accelerated application of the scientific method.
Through the automation of experimental workflows, along with autonomous experimental …

Abstract Structure-based drug design uses three-dimensional geometric information of
macromolecules, such as proteins or nucleic acids, to identify suitable ligands. Geometric …

Recently,'tangible'virtual libraries have made billions of molecules readily available.
Prioritizing these molecules for synthesis and testing demands computational approaches …

Abstract Structure-based virtual screening is a key tool in early drug discovery, with growing
interest in the screening of multi-billion chemical compound libraries. However, the success …

Drug development based on target proteins has been a successful approach in recent
decades. However, the conventional structure-based drug design (SBDD) pipeline is a …

Recent advances and accomplishments of artificial intelligence (AI) and deep generative
models have established their usefulness in medicinal applications, especially in drug …

Because nonopioid analgesics are much sought after, we computationally docked more
than 301 million virtual molecules against a validated pain target, the α2A-adrenergic …