Note: Go toTasks > Browse > Ligand-Based Virtual Screening > Manage Databaseto view ligands generated in a Phase Database Screening a Phase Database against Pharmacophore Hypotheses In this section, we will cover options for screening ligands from a Phase Database against hypotheses. We will the...
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 ...
According to this pattern, a ligand-based virtual screening of 1 444 880 active compounds from Chinese herbs identified 12 compounds as inhibitors of SIRT1. Three compounds (ZINC08790006, ZINC08792229, and ZINC08792355) had high affinity (-7.3, -7.8, and -8.6kcal/mol, respectively) for SIRT1...
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). ...
Virtual screening methods have been proved as an efficient in silico approach for drug discovery processes. 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 ...
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 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,...
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). ...
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...
Chemoinformatics software for Ligand-Based Virtual Screening (LBVS) using consensus queries. Cf. the INSTALL file for instructions on how to install consent. I) Command line help lbvs_consent -s {sing|oppo|opti|real|know} -q queries.{sdf|mol2|csv|ecfp4} -db candidates.{sdf|mol2|csv|ecf...