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 …

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

Distribution shifts—where the training distribution differs from the test distribution—can
substantially degrade the accuracy of machine learning (ML) systems deployed in the wild …

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 …

Molecular docking is an established in silico structure-based method widely used in drug
discovery. Docking enables the identification of novel compounds of therapeutic interest …

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 …

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 …

As one of the most successful therapeutic target families, G protein-coupled receptors
(GPCRs) have experienced a transformation from random ligand screening to knowledge …

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