Toxicophore detection in Small Molecule Design

[DoctorSockrates]

The game is already checking for logP values, HBA/HBD counts and molecular weight in the conditions for 1519! Just, not as strictly per se. There's a (pardon the pun) bit of wiggle room before the game starts docking off points.

[rmoretti]

The MMFF wiggle does take into account the surrounding protein structure, but as a fixed entity, rather than something it can optimize. As mentioned, the MMFF scoring is really intended for small molecules, so it doesn't necessarily do all that well when optimizing proteins or protein-small molecule interactions. That's why we don't have it on generally.

In the most recent client, the MMFF wiggle should be available in the right-click pie menu. Again, because it's ligand specific, it's closer to a local wiggle or the other local actions that are in the pie menu, rather than a global action like is in the main actions menu.

At the moment none of the small molecule design functionality is exposed at the LUA level, and the hot keys are minimal. In selection mode pressing "M" should do an MMFF wiggle if the ligand (and only the ligand) is selected.