Prediction of a molecule's 3D conformer ensemble from the molecular graph holds a key
role in areas of cheminformatics and drug discovery. Existing generative models have …

The process for drug discovery and development is challenging, time consuming and
expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut …

With the advent of make-on-demand commercial libraries, the number of purchasable
compounds available for virtual screening and assay has grown explosively in recent years …

With the ever-increasing number of synthesis-on-demand compounds for drug lead
discovery, there is a great need for efficient search technologies. We present the successful …

This manuscript presents the latest algorithmic and methodological developments to the
structure‐based design program DOCK 6.7 focused on an updated internal energy function …

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 …

Virtual screening (VS) is an outstanding cornerstone in the drug discovery pipeline. A variety
of computational approaches, which are generally classified as ligand-based (LB) and …

Docking is now routine in virtual screening or lead optimization for drug screening and
design. The number of papers related to docking has dramatically increased over the past …

Compound repurposing is an important strategy for the identification of effective treatment
options against SARS-CoV-2 infection and COVID-19 disease. In this regard, SARS-CoV-2 …

Alzheimer's disease (AD) challenges our society with an annual estimated cost of $1.08
trillion in the United States alone by 2050. 1 AD is a progressive irreversible neurological …