With that much computational power at their disposal, why limit themselves to a 2D chemical structure alignment to superimpose backbones? Have them draw some kind of link between two structures and do an ad-hoc 3D alignment on the fly - *then* transfer functional groups where (and if) the scaffolds line up.
With that much computational power at their disposal, why limit themselves to a 2D chemical structure alignment to superimpose backbones? Have them draw some kind of link between two structures and do an ad-hoc 3D alignment on the fly - *then* transfer functional groups where (and if) the scaffolds line up.
boydsteere 3 months ago
... from the perspective of a software developer - exciting and breathtaking!
njdib 6 months ago