Stabilisation of G-quadruplex DNA by small molecules.

Guanine-rich sequences of DNA can form quadruply-stranded structures. It has been shown that folding single-stranded telomeric DNA into a quadruplex structure inhibits telomerase (an enzyme overexpressed in 85-90% of cancer cells). On the other hand, it has been hypothesised that the formation of quadruplex DNA structures in the promoter region of some oncogenes plays an important role in regulating the transcription of the corresponding gene.

BDT: an easy-to-use front-end application for automation of massive docking tasks and complex docking strategies with AutoDock.

Motivation: AutoGrid/AutoDock is one of the most popular software packages for docking, but its automation is not trivial for tasks such as (1) the virtual screening of a library of ligands against a set of possible receptors; (2) the use of receptor flexibility and (3) making a blind-docking experiment with the whole receptor surface. This is an obstacle for research teams in the fields of Chemistry and the Life Sciences who are interested in conducting this kind of experiment but do not have enough programming skills. To overcome these limitations, we have designed BDT, an easy-to-use graphic interface for AutoGrid/AutoDock.