Blood-Brain-Barrier Filter

The Blood-Brain-Barrier Filter node applies filters on input molecules based on predefined blood-brain-barrier filter sets. Either a set of Van de Waterbeemd filters (Waterbeemd et al: J. Drug. Target. (1988), 6, 151-165), or a set of Murcko filters (Ajay et al: J. Med. Chem. (1999), 42, 4942-4951), or both can be applied. The node has two output ports. The first contains all molecules that match the selected sets of filters. The second outputs all molecules that are excluded based on the selected filters.

Options

Filter

Keep and annotate

If enabled, all molecules are written to the first output port, adding a column that annotates if a molecule matches all filters and a column that lists all violated rules for non-matching molecules.

Murcko rule-set

If enabled, Murcko blood-brain-barrier rules defined in [Ajay et al: J. Med. Chem. (1999), 42, 4942-4951] are applied:
*) Mol-weight: 250 - 450
*) #rot. bonds: max 7
*) cLogP: 0 - 5.2
*) #H-bond acceptors: max 4
*) #H-bond donors: max 3

Van de Waterbeemd rule-set

If enabled, Van de Waterbeemd blood-brain-barrier rules defined in [Waterbeemd et al: J. Drug. Target. (1988), 6, 151-165] are applied:
*) Mol-weight: 0 - 450
*) TPSA: 0 -90

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