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Citation: 'virtual screening' in the IUPAC Compendium of Chemical Terminology, 5th ed.; International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. 10.1351/goldbook.11533 • License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International for individual terms.
N. Yellasubbaiah +2 more
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Molecular dynamics simulations and in silico peptide ligand screening of the Elk-1 ETS domain [PDF]
, 2011 Background: The Elk-1 transcription factor is a member of a group of proteins called ternary complex factors, which serve as a paradigm for gene regulation in response to extracellular signals. Its deregulation has been linked to multiple human diseases
Hirst, J.D., Hussain, A., Shaw, P.E.
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Journal of Cheminformatics, 2023 Many recently proposed structure-based virtual screening models appear to be able to accurately distinguish high affinity binders from non-binders. However, several recent studies have shown that they often do so by exploiting ligand-specific biases in ...
Thomas E. Hadfield +2 more
doaj +1 more source
Non-bisphosphonate inhibitors of isoprenoid biosynthesis identified via computer-aided drug design. [PDF]
, 2011 The relaxed complex scheme, a virtual-screening methodology that accounts for protein receptor flexibility, was used to identify a low-micromolar, non-bisphosphonate inhibitor of farnesyl diphosphate synthase.
Cao, Rong +7 more
core +2 more sources
Ligand-Based Virtual Screening Using Bayesian Inference Network and Reweighted Fragments
The Scientific World Journal, 2012 Many of the similarity-based virtual screening approaches assume that molecular fragments that are not related to the biological activity carry the same weight as the important ones.
Ali Ahmed, Ammar Abdo, Naomie Salim
doaj +1 more source
ANN Based Virtual Classification Model for Discriminating Active and Inactive Withanolide E Analogs against Human Breast Cancer Cell Line MCF-7 [PDF]
, 2011 Withanolides are a group of natural C-28 steroids built on an ergostane skeleton and classified into two major groups according to their structural skeleton: (a) compounds with a beta-oriented side chain and (b) compounds with an alpha-oriented side ...
Feroz Khan, Om Prakash, R.S. Sangwan
core +2 more sources
Drug Discovery Today: Technologies, 2006 Although the term virtual screening as the in silico analog of high throughput screening has been coined only a decade ago, virtual screening is now a widespread lead identification method in the pharmaceutical industry. A myriad of different methods have been developed exploiting the growing library of target structures and assay data as a basis for ...
Muegge, Ingo, Oloff, Scott
openaire +2 more sources
Phosphatidylinositol 4‐kinase as a target of pathogens—friend or foe?
FEBS Letters, EarlyView.This graphical summary illustrates the roles of phosphatidylinositol 4‐kinases (PI4Ks). PI4Ks regulate key cellular processes and can be hijacked by pathogens, such as viruses, bacteria and parasites, to support their intracellular replication. Their dual role as essential host enzymes and pathogen cofactors makes them promising drug targets.
Ana C. Mendes +3 more
wiley +1 more source
Journal of Pharmaceutical Research, 2023 Introduction: Artificial intelligence (AI) has the potential to revolutionize drug design and discovery by significantly reducing the time and costs involved in developing new drugs.
Varun Pareek +4 more
doaj +1 more source
Evaluation of a Bayesian inference network for ligand-based virtual screening [PDF]
, 2009 Background Bayesian inference networks enable the computation of the probability that an event will occur. They have been used previously to rank textual documents in order of decreasing relevance to a user-defined query. Here, we modify the approach to
A Abdo +45 more
core +3 more sources