Ligand-Based Virtual Screening Using Phase Created with:Release 2018-1Prerequisites:Release 2017-3 or higherIntroduction to Structure Preparation and VisualizationFiles Required:phase_tutorial.prjzipCategories:Ligand-Based Design, Structure-Based DesignKeywords:Pharmacophore, hypothesis, Phase database, congeneri...
In this paper, a GPU based ligand based virtual screening tool (GpuSVMScreen) which uses SVM have been proposed and bench-marked. This data parallel virtual screening tool provides high throughput by running in short time. The proposed GpuSVMScreen can successfully screen large number of ...
(2016) Ligand-based virtual screening and inductive learning for identification of SIRT1 inhibitors in natural products. Sci. Rep., 6, 19312.Sun, Y.; Zhou, H.; Zhu, H.; Leung, S.W. Ligand-based virtual screening and inductive learning for identification of Sirt1 inhibitors in natural ...
In the present study, we used ligand based virtual screening process for identifying potent inhibitors against viral neuraminidase enzyme. The approach utilized in this study has been successful in identifying 15 compounds which may be potential inhibitors of neuraminidase. These compounds were screened ...
Ligand-based virtual screening (LBVS) has rarely been tested as a method for discovering new structural scaffolds for PET radioligand development. This study used LBVS to discover potential chemotype leads for developing radioligands for PET imaging of tauopathies. ZINC12, a free database of over...
Ligand-based virtual screening in 3D: where is the signal? PRESENTING AUTHOR: Paul C. D. Hawkins INSTITUTION / COMPANY : OpenEye Scientific Software AUTHOR(S): Paul C. D. Hawkins, Robert W. Tolbert 1.Kaoud et al., ACS Med. Chem. Lett. 3, 721 (2012). ...
Conformer generation is an essential step of a variety of molecular modeling and computer-assisted drug discovery workflows such as3D ligand-based virtual screeningorfast GPU docking. GINGER (Graph Internal-coordinate Neural-network conformer Generator with Energy Refinement) is Molsoft's new cutting-edg...
Ligand-based virtual screening has proven to be a viable technology during the search for new lead structures in drug discovery. Despite the rapidly increasing number of published methods, meaningful shape matching as well as ligand and target flexibility still remain open challenges. In this work,...
Mansi TrivediAurélie NégrelCyril InardBrigitte GiudettiMichel BaltasAlain MilonMauro ModestiGeorges CzaplickiNature Publishing GroupScientific ReportsG. Menchon, O. Bombarde, M. Trivedi et al., "Structure- Based Virtual Ligand Screening on the XRCC4/DNA Ligase IV Interface," Scientific Reports, ...
In ligand-based virtual screening experiments, a known active ligand is used in similarity searches to find putative active compounds for the same protein target. When there are several known active molecules, screening using all of them is more powerful than screening using a single ligand. A co...