The AutoDock 4 node enables docking experiments via AutoDock 4.

The AutoDock Vina node enables docking experiments via AutoDock Vina.

The ChEMBL-DB Extractor node fetches molecules from the ChEMBL database that show activity towards selected targets.

The Fingerprint Similarity Calculator node generates similarity fingerprints (Tanimoto) for input molecules in respect to a set o…

Calculates an Extended Connectivity Fingerprint for each input molecule and only keeps the first representative for each set of m…

The 3D Viewer node is able to visualize molecules, pharmacophores, and/or macromolecules in 3D. After node execution, the interac…

The AMBER Trajectory Reader node loads an AMBER MDCRD or NetCdf Trajectory file.

The Active-Site Ligand Extractor reads active sites from input nodes, such as the PDB Reader, and extracts the ligands of these b…

The Activity Profiling node screens ldb databases against multiple LigandScout pharmacophores.

The Blood-Brain-Barrier Filter node applies filters on input molecules based on predefined blood-brain-barrier filter sets. Eithe…

The CHA Filter node processes a list of pharmacophore models to only keep the unique ones. This filtering is based on the feature…

The CHA Re-Score node reads hit-lists (usually from the activity profiling node) and re-scores them according to their activity p…

The Chart View node generates and displays charts.

The Chiralator node calculates the chirality for undefined stereo-centers. Each possible combination is stored in a separate outp…

The DCD Trajectory Reader loads a CHARMM DCD trajectory file.

The Database List node creates references to LigandScout screening databases (ldb). The output table can be used as input for the…

The Database Merger node merges screening databases.

The Diversity Picker node finds the most diverse molecules from the input table (fingerprint selection).

The Fingerprint Calculator node generates an Extended Connectivity Fingerprint (ECFP) for each input molecule.

The Finger Clustering node clusters molecules from the input table using the non-deterministic k-means clustering algorithm.