Ontology highlight
ABSTRACT:
SUBMITTER: Scheich C
PROVIDER: S-EPMC3229595 | biostudies-literature | 2011
REPOSITORIES: biostudies-literature
Scheich Christoph C Szabadka Zoltán Z Vértessy Beáta B Pütter Vera V Grolmusz Vince V Schade Markus M
PloS one 20111202 12
With 1.6 million casualties annually and 2 billion people being infected, tuberculosis is still one of the most pressing healthcare challenges. Here we report on the new computational docking algorithm FRIGATE which unites continuous local optimization techniques (conjugate gradient method) with an inherently discrete computational approach in forcefield computation, resulting in equal or better scoring accuracies than several benchmark docking programs. By utilizing FRIGATE for a virtual screen ...[more]