Sentence examples for molecular descriptor values from inspiring English sources

Then, each odor is represented as a vector of 1664 molecular descriptor values.

Ultimately, Dragon and Cerius2, which utilize a large number of diverse molecular descriptor values to describe each odor structure, performed better than AP or MCS, suggesting that a more diverse set of descriptors is better at explaining Or activity than two-dimensional measures alone.

Figure 2 Mean molecular descriptor property values depicted in the form of column and standard deviation (SD) in the form of error bar for Rep (Rep_dataset), and NRep (NRep_dataset) inhibitors compared with Nov (Novartis), Nov_Aer (Novartis Anaerobic), Nov_Ana (Novartis Anaerobic), MLSMR and TAACF-NIAID CB2 dataset hits.

Molecular connectivity indices consist of 44 descriptor values that reflect simple molecular connectivity and valence connectivity for different path orders, cycle, or cluster size.

For all models employing steric, electrostatic, hydrophobic, H-donor and H-acceptor molecular descriptors, the R2 values were greater than 0.90 and the SEE values were less than 0.22.

Plots of the mean APoA values obtained from various molecular descriptor methods demonstrates that optimized descriptor subsets generate highest values.

These properties are encoded information from the molecular structures where the molecular descriptors become numerical values representing such information [ 28, 29].

One of the simplest and most common ways to evaluate a molecule for ADME properties is a qualitative examination of its basic descriptor values such as molecular weight (MW), ClogP for lipophilicity, polar surface area (PSA), counts of hydrogen bond donors and acceptors (HBD, HBA), and count of rotatable bonds (RB).

Dfs assume the following general form: (1) df value = a 0 + ∑ i a i − d i, where a0 is constant and a i is the coefficient associated with molecular descriptor d i. Due to the values arbitrarily assigned to substrates and nonsubstrates, substrates will tend to have positive df values, and nonsubstrates will tend to assume negative values.

Preprocessing of molecules affects the descriptor values in most molecular-descriptor calculators.

In the first iteration the values for each single molecular descriptor were used to create CbCD matrices.