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Everything about Virtual screening
Computational technique of discovering new drugs
Virtual screening (VS) is a computational technique used in drug discovery to search libraries of small molecules in order to identify those structures which are most likely to bind to a drug target, typically a protein receptor or enzyme. Wikipedia →
🧭 Start here: a 6-step reading path
- Read the overview: Virtual screeningA 5-minute orientation
- Skim a recent paper: Artificial intelligence–enabled virtual screening of ultra-large chemical libraries with deep dockingInfluential work since 2022
- Pick up a classic book: Second LivesThe most-reprinted book on the subject
- Read the landmark paper: Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichmentsCited 5,914 times
- Go sideways: Molecular Operating EnvironmentA closely related topic
- Go sideways: Drug designA closely related topic
📖 Definitions
No dictionary entry for this exact phrase.
🏆 Landmark papers (most cited)
Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments
Docking and scoring in virtual screening for drug discovery: methods and applications
ZINC − A Free Database of Commercially Available Compounds for Virtual Screening
Computational protein–ligand docking and virtual drug screening with the AutoDock suite
🆕 Influential since 2022
Artificial intelligence–enabled virtual screening of ultra-large chemical libraries with deep docking
Drug Design by Pharmacophore and Virtual Screening Approach
Modeling the expansion of virtual screening libraries
DrugRep: an automatic virtual screening server for drug repurposing
Uni-Dock: GPU-Accelerated Docking Enables Ultralarge Virtual Screening
📚 Books worth reading
Second LivesTim Guest, Tim Guest · 2007
New technologies at workChristina Garsten, Helena Wulff · 2003
Native on the NetKyra Landzelius · 2004
Transforming imagesRebecca Coleman · 2013
Screen Tourism and Affective LandscapesErik Champion, Christina Lee · 2022
Ovid's myth of Pygmalion on screenPaula James · 2011
Performance and technologySusan Broadhurst · 2006- 📕Virtual Screening in Drug DiscoveryJuan Alvarez · 2005
Ranked by number of editions on Open Library, a rough measure of how lasting a book is.
🔗 Related topics
- Molecular Operating Environment Molecular Operating Environment (MOE) is a drug discovery software platform that integrates visualization, modeling and simulations, as well as methodology…
- Drug design Drug design, often referred to as rational drug design or simply rational design, is the inventive process of finding new medications based on the knowledge…
- Docking (molecular) In the field of molecular modeling, docking is a method which predicts the preferred orientation of one molecule to a second when a ligand and a target…
- Pharmacophore In medicinal chemistry and molecular biology, a pharmacophore is an abstract description of molecular features that are necessary for molecular recognition…
- Inte:Ligand Inte:Ligand was founded in Maria Enzersdorf, Lower Austria (Niederösterreich) in 2003. They established the company headquarters on Mariahilferstrasse…
- Chemical similarity Chemical similarity (or molecular similarity) refers to the similarity of chemical elements, molecules or chemical compounds with respect to either structural…
- Scoring functions for docking In the fields of computational chemistry and molecular modelling, scoring functions are mathematical functions used to approximately predict the binding…
- Chemoproteomics Chemoproteomics (also known as chemical proteomics) entails a broad array of techniques used to identify and interrogate protein-small molecule interactions…