From each of these sets of actives, the 100 most diverse compounds were chosen using the diversity picker of RDKit [42] resulting in total 5000 actives.
Horton, J. R. et al. Structural basis for KDM5A histone lysine demethylase inhibition by diverse compounds.
The box contains 400 diverse compounds active against malaria, selected pragmatically from the pot of commercially available hits.
The root mean square (rms) deviation is 18 K for different classes of amines including 133 diverse compounds.
Plasma concentration-time profiles in rats from structurally diverse compounds were extracted from the Pfizer database.
After ingestion, they are metabolized into diverse compounds in the gut.
Using this synthesis a number of diverse compounds was synthesized with altered target specificity.
A virtual library of 1.07 million chemically diverse compounds based on these scaffolds was subjected to in silico screening first.
Natural product researchers have developed many new techniques over the past few years for developing diverse compounds of biopotential.
Natural sources offer a wealth of chemically diverse compounds that have been evolutionary preselected to modulate biochemical pathways.
Finally, three structurally diverse compounds with high GOLD fitness scores and interactions with critical active site amino acids were identified.
