Drug discovery is costly and time consuming, and modern drug discovery endeavors are
progressively reliant on computational methodologies, aiming to mitigate temporal and …

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 …

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) …

Drug design is a research process with a goal of creating a chemical drug to produce the
desired biological effect. Because of the long time and the high cost issues associated with …

Drug development pipeline inefficiency has called for more novel solutions and cutting-edge
technologies. Artificial intelligence (AI)-based methods including different machine-and …

Target prediction and virtual screening are two powerful tools of computer-aided drug
design. Target identification is of great significance for hit discovery, lead optimization, drug …

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 involves extremely costly and time consuming procedures and can be
significantly benefited by computational approaches, such as virtual screening (VS) …

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 …

Machine learning shows great potential in virtual screening for drug discovery. Current
efforts on accelerating docking-based virtual screening do not consider using existing data …