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

Computer-aided drug design (CADD) is one of the pivotal approaches to contemporary pre-
clinical drug discovery, and various computational techniques and software programs are …

Drug discovery relies on the knowledge of not only drugs and targets, but also the
comparative agents and targets. These include poor binders and non-binders for develo** …

REINVENT 4 is a modern open-source generative AI framework for the design of small
molecules. The software utilizes recurrent neural networks and transformer architectures to …

The drug discovery process is a rocky path that is full of challenges, with the result that very
few candidates progress from hit compound to a commercially available product, often due …

Our sense of smell enables us to navigate a vast space of chemically diverse odour
molecules. This task is accomplished by the combinatorial activation of approximately 400 …

Ligand docking is one of the core technologies in structure-based virtual screening for drug
discovery. However, conventional docking tools and existing deep learning tools may suffer …

Artificial intelligence (AI) is often presented as a new Industrial Revolution. Many domains
use AI, including molecular simulation for drug discovery. In this review, we provide an …

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 …

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 …