Search results
Results from the WOW.Com Content Network
The similarity-based [4] virtual screening (a kind of ligand-based virtual screening) assumes that all compounds in a database that are similar to a query compound have similar biological activity. Although this hypothesis is not always valid, [ 5 ] quite often the set of retrieved compounds is considerably enriched with actives. [ 6 ]
Similarity measures play a crucial role in many clustering techniques, as they are used to determine how closely related two data points are and whether they should be grouped together in the same cluster. A similarity measure can take many different forms depending on the type of data being clustered and the specific problem being solved.
The global distance test (GDT), also written as GDT_TS to represent "total score", is a measure of similarity between two protein structures with known amino acid correspondences (e.g. identical amino acid sequences) but different tertiary structures.
Statistical inference can be made based on the Jaccard similarity index, and consequently related metrics. [6] Given two sample sets A and B with n attributes, a statistical test can be conducted to see if an overlap is statistically significant. The exact solution is available, although computation can be costly as n increases. [6]
Pandas tend to avoid their species for most of the year, breeding season being the brief time of major interaction. [89] Chemical signaling allows for avoidance and competition. [86] [87] Pandas whose habitats are in similar locations will collectively leave scent marks in a unique location which is termed "scent stations". [89]
A very simple equivalence testing approach is the ‘two one-sided t-tests’ (TOST) procedure. [11] In the TOST procedure an upper (Δ U) and lower (–Δ L) equivalence bound is specified based on the smallest effect size of interest (e.g., a positive or negative difference of d = 0.3).
The Taft equation is often employed in biological chemistry and medicinal chemistry for the development of quantitative structure–activity relationships (QSARs). In a recent example, Sandri and co-workers [ 13 ] have used Taft plots in studies of polar effects in the aminolysis of β-lactams .
The modern sense of donating electrons is a generalization of this idea, acknowledging that other components can play a similar chemical role to oxygen. The formation of iron(III) oxide; 4Fe + 3O 2 → 4Fe 3+ + 6O 2− → 2Fe 2 O 3. In the above equation, the Iron (Fe) has an oxidation number of 0 before and 3+ after the reaction.