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 …

We present a comprehensive analysis of all ring systems (both heterocyclic and
nonheterocyclic) in clinical trial compounds and FDA-approved drugs. We show 67% of …

There is considerable interest in screening ultralarge chemical libraries for ligand discovery,
both empirically and computationally,,–. Efforts have focused on readily synthesizable …

Efficient identification of drug mechanisms of action remains a challenge. Computational
docking approaches have been widely used to predict drug binding targets; yet, such …

Abstract Structure-based docking screens of large compound libraries have become
common in early drug and probe discovery. As computer efficiency has improved and …

With the recent explosion of chemical libraries beyond a billion molecules, more efficient
virtual screening approaches are needed. The Deep Docking (DD) platform enables up to …

Psychedelic drugs including psilocybin, N, N ʹ-dimethyltryptamine (DMT) and lysergic acid
diethylamide (LSD) are undergoing a renaissance as potentially useful drugs for various …

Quantitative structure–activity relationship (QSAR) modelling, an approach that was
introduced 60 years ago, is widely used in computer-aided drug design. In recent years …

Identifying and purchasing new small molecules to test in biological assays are enabling for
ligand discovery, but as purchasable chemical space continues to grow into the tens of …