This pharmacophore was developed based on five compounds (three active and two inactive) and was shown to accurately distinguish between active and inactive compounds in an external test set consisting of 32 compounds [34].
Our previous studies based on four flavanone compounds demonstrate that compounds from different species of Zhishi, such as CA, CS and CJ, can be distinguished by established differential modes of acquisition [17].
Two focused libraries based on two types of compounds, that is, thiazolidinediones and dioxazaborocanes were designed.
Eight compounds were designed based on two MIT-2 parent compounds, with protrusions beyond various subpockets of the binding site (including two levels of protrusions at the P1′ site).
The affinity coefficients calculated based on molar volumes, molecular polarizabilities, and molecular parachors were used to predict the isotherms based on four reference compounds (4.3 ≤ KD ≤ 6.8 Å).
Two novel Cd2 + based coordination compounds based on two isomeric double betaine ligands (1,4-Bis(4-carboxylatopyridinium-1-methylene)benzene 4-carboxylatopyridinium-1-methylene benzeneum-1-methylene)benzene (H2L2Cl2)) were synthesized, structurally and optically characterized.
The prediction of novel Kv1.1 1.2 3) active compounds was based on two slightly different implementations of the CS approach A) The top 20 000 structures, according to Lipo were docked with Vina and Glide.
Due to the wide range of relative retention times of PCB congeners, the RRFs of these compounds were calculated based on two different internal standards.
Out of 150 novel compounds retrieved using finger print analysis by pharmacophoric model predicted based on five test sets of compounds, five compounds with diverse scaffolds were selected for biological evaluation as possible PrP inhibitors.
