Background: Automated compound testing is currently the de facto standard method for drug
screening, but it has not brought the great increase in the number of new drugs that was …

The automated compound testing is currently the de facto standard method for drug
screening, but it has not brought the great increase in the number of new drugs that was …

Deep learning excels in vision and speech applications where it pushed the stateof-the-art
to a new level. However its impact on other fields remains to be shown. The Merck Kaggle …

Drug discovery is a cost and time-intensive process that is often assisted by computational
methods, such as virtual screening, to speed up and guide the design of new compounds …

Due to the time and cost problems with traditional drug discovery, new methods must be
found to increase the declining efficiency of traditional approaches. Virtual Screening (VS) is …

Current drug development is still costly and slow given tremendous technological
advancements in drug discovery and medicinal chemistry. Using machine learning (ML) to …

Virtual screening (VS) is an integral and ever‐evolving domain of drug discovery framework.
The VS is traditionally classified into ligand‐based (LB) and structure‐based (SB) …

Comparative evaluation of virtual screening methods requires a rigorous benchmarking
procedure on diverse, realistic, and unbiased data sets. Recent investigations from …

Today s challenge of making the drug discovery process more efficient remains unchanged.
The need for developing safe and innovative drugs, under the increasing pressure of speed …

A typical drug discovery project involves identifying active compounds with significant
binding potential for selected disease-specific targets. Experimental high-throughput …