R Gieleciak | PubMed Health

PubMed2004

Analogues of the styrylquinoline and styrylquinazoline HIV-1 integrase inhibitors: design and synthetic problems.

In our work, leading to new styrylquinoline and styrylquinazoline inhibitors of HIV integrase, we analyzed virtual combinatorial library that includes these compounds. Using this method we were able to find interesting synthetic targets. We optimized synthetic procedure yielding such compounds and obtained a couple of new analogues. Their activity will be evaluated in the near future.

Combinatorial Chemistry Techniques↗

PubMed2000

Self-organizing neural networks for modeling 3D QSAR--a comparative study.

Different architectures of self-organizing neural networks (SOM) have been used for modeling 3D QSAR. The atomic coordinates and partial atomic charges were used as input signals. In particular, the steroids complexing corticosteroid binding globulin (CBG) that are used as a benchmark measuring the performance of drug design methods have been applied to compare between individual methods. The sensitivity of the different architectures for changes of the alignments of the molecules within series, as well as the possibility for alignments based on the molecular inertial axes have been tested.

Drug Design↗