Sentence examples for compounds were generated from inspiring English sources

For pharmacophore model generation conformational models of the training set compounds were generated with a maximum number of 255 conformations per molecule and 'BEST' quality within DiscoveryStudio 2.1.

Three candidates with the highest dockscore were used for De Novo Evolution and 24 virtual compounds were generated.

Four additional sets of structurally modified compounds were generated in silico (34a 34d, 36a 36k, 40a 40d and 42a 42k) in which their activities were predicted using the constructed QSAR models.

Docking and scoring: low energy conformations of the chemical compounds were generated using Catalyst (Accelrys, Inc).

All compounds were generated in the protonation state under physiological condition.

All compounds were generated in the protonated state that would be found under physiological conditions.

Prior to the hypotheses generation process, the conformational model of the training set compounds was generated using Discovery Studio with the more exhaustive 'BEST' quality and a maximum number of 255 conformations per molecule.

A reliably working, rapid method for the preparation of methyl compounds is generated with respect to automation for routine analysis.

In the procedure, a virtual combinatorial library of peptide hydroxamate compounds was generated by exploiting intermolecular interactions involved in crystal and modeled structures.

Through a process known as "lead optimisation", variants of these compounds are generated and collected in another library, and the entire procedure is repeated.Six years and some $200m later, the best candidates enter preliminary human testing.

Based on the results, a library of compounds was generated using SmiLib v2.0 tool (open source) and better predicted inside applicability domain compounds were identified by applying three different applicability domain (AD) approaches.