FlexX-Screen is an extension module of FlexX that facilitates ultra high throughput docking for routinely screening millions of compounds on a target-structure basis. It consists of three major components:
- Using a reduced set of interaction points to represent the binding site is used to streamline FlexX's docking procedure. It allows docking up to four times as many compounds within the same time-frame as with standard FlexX, overall without a loss in enrichment ratios. For further information about this interaction model please consult the respective pages at the center for Bioinformatics, Hamburg University.
- FlexX is a fragment-based placement procedure. It starts the placement using so-called anchor fragments. Vendor libraries as well as in-house compound collections contain the same fragments time and again. This redundancy is exploited by FlexX-Screen by re-cycling the placement of those fragments throughout the screening run.
- Additionally, FlexX-Screen facilitates the common pre-processing steps of screening libraries. It supports many different customizable compound filters for SMARTS substructures, e.g., toxicity & reactivity patterns, and drug-likeness assessment (Lipinski's rule of five).
These components have been bundled into a new screening module in FlexX, allowing for even faster and more convenient and more reliable in silico screening than ever before.
|
| features |
|
Docking performance in the range of 5-10 times faster |
|
Prefiltering of screening libraries or selection of compounds on the fly by structural or chemical properties |
|
Handling of screening results interactively within FlexX |
|
| status & availability |
|
FlexX-Screen is available as a modular extension of FlexX. In order to use FlexX-Screen an additional license key is necessary.
|
m this link leads back to mother tool FlexX |
