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 then visualize the results and examine the PhaseScreenScore to evaluate how well the ligands align to the pharmacophore features o...
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...
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 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...
Virtual screeningChemical libraries contain thousands of compounds that need screening, which increases the need for computational methods that can rank or prioritize compounds. The tools of virtual screening are widely exploited to enhance the cost effectiveness of lead drug discovery programs by ranking...
Current ligand-based machine learning methods in virtual screening rely heavily on molecular fingerprinting for preprocessing, i.e., explicit description of ligands’ structural and physicochemical properties in a vectorized form. Of particular importance to current methods are the extent to which...