Overview Statistic: PDF-Downloads (blue) and Frontdoor-Views (gray)

Emerging frontiers in virtual drug discovery: From quantum mechanical methods to deep learning approaches

  • Virtual screening-based approaches to discover initial hit and lead compounds have the potential to reduce both the cost and time of early drug discovery stages, as well as to find inhibitors for even challenging target sites such as protein–protein interfaces. Here in this review, we provide an overview of the progress that has been made in virtual screening methodology and technology on multiple fronts in recent years. The advent of ultra-large virtual screens, in which hundreds of millions to billions of compounds are screened, has proven to be a powerful approach to discover highly potent hit compounds. However, these developments are just the tip of the iceberg, with new technologies and methods emerging to propel the field forward. Examples include novel machine-learning approaches, which can reduce the computational costs of virtual screening dramatically, while progress in quantum-mechanical approaches can increase the accuracy of predictions of various small molecule properties.

Export metadata

Additional Services

Share in Twitter Search Google Scholar Statistics - number of accesses to the document
Metadaten
Author:Christoph Gorgulla, Abhilash Jayaraj, Konstantin FackeldeyORCiD, Haribabu Arthanari
Document Type:Article
Parent Title (English):Current Opinion in Chemical Biology
Volume:69
First Page:102156
Last Page:102156-12
Year of first publication:2022
DOI:https://doi.org/10.1016/j.cbpa.2022.102156
Accept ✔
Diese Webseite verwendet technisch erforderliche Session-Cookies. Durch die weitere Nutzung der Webseite stimmen Sie diesem zu. Unsere Datenschutzerklärung finden Sie hier.