Results 41 to 50 of about 394,778 (346)

Exploring the ability of machine learning-based virtual screening models to identify the functional groups responsible for binding

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, Jack Scantlebury, Charlotte M. Deane   +2 more
doaj   +1 more source

Advances in virtual screening

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

Preferences of Pediatric Patients and Their Caregivers for Chemotherapy‐Induced Nausea and Vomiting Control Endpoints: A Mixed Methods Study

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Purpose Although not always achieved, complete chemotherapy‐induced nausea and vomiting (CINV) control is the conventional goal of CINV prophylaxis. In this two‐center, mixed‐methods study, we sought to understand the preferences of adolescent patients and family caregivers for CINV control endpoints.
Haley Newman, Tadi Hondonga, Alison Berry, Caitlin Elgarten, Jason Freedman, Katelyn Oranges, Sara McDonough, Caroline Diorio, L. Lee Dupuis   +8 more
wiley   +1 more source

Evaluation of a novel virtual screening strategy using receptor decoy binding sites [PDF]

, 2016
Virtual screening is used in biomedical research to predict the binding affinity of a large set of small organic molecules to protein receptor targets.
Kukol, A., Kukol, A., Patel, H., Patel, H.   +3 more
core   +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, Guilherme M. Azevedo, Amanda P. Barcellos, Diana Bahia   +3 more
wiley   +1 more source

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

Spherical harmonics coeffcients for ligand-based virtual screening of cyclooxygenase inhibitors [PDF]

, 2011
Background: Molecular descriptors are essential for many applications in computational chemistry, such as ligand-based similarity searching. Spherical harmonics have previously been suggested as comprehensive descriptors of molecular structure and ...
Angioni, Carlo Federico, Birod, Kerstin, Geppert, Tim, Grösch, Sabine, Rupp, Matthias, Schneider, Gisbert (Prof. Dr.), Schneider, Petra, Wang, Quan   +7 more
core  

Turbo similarity searching: effect of fingerprint and dataset on virtual-screening performance. [PDF]

, 2009
Turbo similarity searching uses information about the nearest neighbors in a conventional chemical similarity search to increase the effectiveness of virtual screening with a data fusion approach being used to combine the nearest-neighbor information.
Barker, Davis, Delaney, Eckert, Edgar, Fukunishi, Glen, Goldman, Hert, Hert, Hert, Hert, Hert, Jain, Karthikeyan, Klon, Leach, Liu, Maldonado, Martin, Nikolova, Ormerod, Sheridan, Sheridan, Stahura, Truchon, Wale, Whittle, Willett, Willett, Willett, Willett, Willett, Williams, Zhang   +34 more
core   +1 more source

An isoform of 14‐3‐3 protein regulates transbilayer lipid movement at the plasma membrane

FEBS Letters, EarlyView.
Loss of 14‐3‐3ζ in CHO cells confers resistance to exogenous phosphatidylserine (PS) and impairs endocytosis‐independent inward flip‐flop of fluorescent PS at the plasma membrane. RNAi‐mediated knockdown reproduces this defect, while no additive effect is seen in ATP11C‐deficient cells.
Akiko Yamaji‐Hasegawa, Akira Hattori, Masafumi Tsujimoto, Toshihide Kobayashi   +3 more
wiley   +1 more source

A Loop‐Based and AGO‐Incorporated Virtual Screening Model Targeting AGO‐Mediated miRNA–mRNA Interactions for Drug Discovery to Rescue Bone Phenotype in Genetically Modified Mice

Advanced Science, 2020
Several virtual screening models are proposed to screen small molecules only targeting primary miRNAs without selectivity. Few attempts have been made to develop virtual screening strategies for discovering small molecules targeting mature miRNAs. Mature
Zhenjian Zhuo, Youyang Wan, Daogang Guan, Shuaijian Ni, Luyao Wang, Zongkang Zhang, Jin Liu, Chao Liang, Yuanyuan Yu, Aiping Lu, Ge Zhang, Bao‐Ting Zhang   +11 more
doaj   +1 more source