benzazolo [2,1-b]quinazolinones and triazolo[2,1-b]quinazolinones were synthesized in high yields by the condensation reaction of an aldehyde and a cyclic  β-diketone with 2 - aminobenzimidazole, 2 - aminobenzothiazole or 1, 2, 4 - triazole derivatives in 1 - butyl - 3 -methylimidazolium bromide as an ionic liquid under classic heating conditions within 5-60 minutes.

Advances in combinatorial synthesis and high throughput screening have resulted in libraries containing hundreds of thousands of drug candidate compounds. Computational prediction of properties that will determine the utility of a drug molecule has become a sine qua non in the pharmaceutical industry, because of the appreciation that ADMET properties must be considered early in the discovery pr...

Protein engineering by combinatorial site-directed mutagenesis evaluates a portion of the sequence space near a target protein, seeking variants with improved properties (e.g., stability, activity, immunogenicity). In order to improve the hit-rate of beneficial variants in such mutagenesis libraries, we develop methods to select optimal positions and corresponding sets of the mutations that wil...

The development of drugs and diagnostics with desirable characteristics requires smart small-molecule ligandsligands with predefined binding parameters of interaction with the target. Here, we propose a general approach for selection of such ligands from highly diverse combinatorial libraries of small molecules by methods of kinetic capillary electrophoresis (KCE). We deduct three fundamental r...

in aplhabetical order QSAR MODELING AND LIBRARY DESIGN STRATEGIES Dr. Wolfram Altenhofen Chemical Computing Group AG, Lörrach, Germany [email protected] The session will be devided into an introduction to basic concepts of QSAR Modeling and Library Design and a hands-on tutorial which will allow participants to experience the basic steps from deriving a QSAR model to designing a focused libra...