Sentence examples for pass predictions from inspiring English sources
The PASS predictions obtained in the present study similarly predict carcinogenic, embryotoxic, and teratogenic effects for the dialdehydic forms of OA and DOA.
On the basis of exhaustive literature review and PASS predictions, it has been found that substituted 1,2,3,4 tetrahydropyrimidine derivatives have good potential to exhibit in vitro anti-inflammatory activity.
Algorithm of PASS predictions is described in detail in several publications [21, 22, 23, 24].
In predefined workflows we start with an SDFile, filter the structures by substructure queries, followed by PASS predictions [2].
PASS predictions are based on SAR analysis of the training set consisting of more than 900000 of drugs, drug-candidates and lead compounds.
Moreover, the expected antioxidant mechanism of OA is notably reduced when PASS predictions are used to estimate the probable mechanisms of action of the open dialdehydic form of OA (Pa = 0.247).
As the PASS tool interprets the BAS based on the 2D structure of molecules, the hemiacetalic ("cyclic") and dialdehidic ("open") structures of OA and DOA were drawn using ACD/ChemSketch version 12, then saved as MDL Molfiles (*.mol) and directly uploaded into the PASS prediction program to predict the biologically active spectra of the molecules.
Moreover, PASS prediction and molecular docking in an excellent validated homology model of CB1 suggest that these compounds would probably act as CB1 antagonists/inverse agonists and therefore, anti-obesity agents.
Out of 400 virtually designed imidazoline N-oxides, five cyclic nitrones were selected on the basis of PASS prediction as potent nootropics and were evaluated for their biological activities in albino mice.
Estimation of pharmacotherapeutic potential, possible molecular mechanism of action, toxic/side effects and interaction with drug-metabolizing enzymes were made for the synthesized compounds on the basis of prediction of activity spectra for substances (PASS) prediction results and their analysis by PharmaExpert software.
PASS prediction of the compound, Pa represents probability to be active and Pi represents probability to be inactive.
