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 …

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

Over the last decades, excellent computational chemistry tools have been developed.
Integrating them into a single platform with enhanced accessibility could help reaching their …

AutoDock Vina is arguably one of the fastest and most widely used open-source programs
for molecular docking. However, compared to other programs in the AutoDock Suite, it lacks …

Because undesirable pharmacokinetics and toxicity of candidate compounds are the main
reasons for the failure of drug development, it has been widely recognized that absorption …

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 …

Research in chemistry increasingly requires interdisciplinary work prompted by, among
other things, advances in computing, machine learning, and artificial intelligence. Everyone …

Large language models (LLMs) have shown strong performance in tasks across domains
but struggle with chemistry-related problems. These models also lack access to external …

Molecular docking has become an important component of the drug discovery process.
Since first being developed in the 1980s, advancements in the power of computer hardware …

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