Structure-based virtual screening: an overview.

By Paul D. Lyne. 2002

619 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Molecular Biology, Organic Chemistry, Computational Chemistry & Drug Discovery

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

In Molecular Biology

In Organic Chemistry

In Computational Chemistry & Drug Discovery

Citations in the corpus

Molecular Docking and Structure-Based Drug Design Strategies (2015, methodology): “Virtual screening is the application of in silico methods for selecting promising compounds from chemical databases [125].”
Ligand biological activity predicted by cleaning positive and negative chemical correlations (2019, background): “Structure-based approaches require knowledge of the receptor structure and the binding site, and they predict the binding free energy by modeling protein–ligand interactions (6–8).”
Virtual ligand screening: strategies, perspectives and limitations (2006, neutral): “22 Lyne, P.D. (2002) Structure-based virtual screening: an overview.”
Ligand–receptor interaction platforms and their applications for drug discovery (2012, background): “A variety of in silico approaches including virtual screening [117], molecular docking [118], and cheminformatics-based screening [119,120] have started making impacts on drug discovery and development.”
Comparing protein–ligand docking programs is difficult (2005, methodology): “For example, programs such as Glide, ICM, and GOLD have been described as being of low suitability for high-throughput virtual screening 44 although such programs are clearly being used for this purpose 28 and the opinion is directly contradicted by other workers.”
Structure-based drug design with equivariant diffusion models (2022, neutral): “Traditionally, SBDD is handled either by high-throughput experimental (Blundell, 1996) or virtual screening (Lyne, 2002; Shoichet, 2004) of large chemical databases.”
Improved protein–ligand docking using GOLD (2003, background): “ability to screen 100,000 compounds on eight processors in a few days.(30) On this basis, Lyne considered GOLD’s”
iGEMDOCK: a graphical environment of enhancing GEMDOCK using pharmacological interactions and post-screening analysis (2011, background): “However, the accuracy of these docking tools remained intensive because of the incomplete understandings of ligand binding mechanisms [1-3].”
An Introduction to Chemoinformatics (2003, methodology): “Different approaches to the substructure search problem have been adopted by some systems that involve preprocessing the entire database into a format that then enables the searches to be performed extremely rapidly. For example, in the approach described by Christie et al. [1993] the screening stag”