Abstract
Synthesizing new drugs and testing functionality is a costly and tedious project and most drugs will never make it to any real trials. The development of new medications can be made more efficient through computational screening. In virtual drug screening the aim is to exclude ligands by considering their docking score, molecular dynamics properties and their binding free energy. We introduce the online tool ALISE (Automated Ligand Searcher), which automatically follows a three-step program, in which the best ligands from the previous step proceed to a more precise, but more costly, next step.