🆕 Pharmacophore Search using Extended Hückel Theory
This video shows how to leverage the Extended Huckel annotation scheme to encode feature strength as part of a Pharmacophore Search and return hits with novel chemistry.
[link]video.chemcomp[d]com/watch/w5MMj7j8Kp89D4C65gJAD4?second=41&autoplay=1[label]0:41 Â Launching the Pharmacophore Query Editor [link end]
[link]video.chemcomp[d]com/watch/w5MMj7j8Kp89D4C65gJAD4?second=72&autoplay=1[label]1:12 Generating Pharmacophore Features [link end]
[link]video.chemcomp[d]com/watch/w5MMj7j8Kp89D4C65gJAD4?second=110&autoplay=1[label]1:50 Leveraging Extended Hückel Theory annotation [link end]
[link]video.chemcomp[d]com/watch/w5MMj7j8Kp89D4C65gJAD4?second=125&autoplay=1[label]2:05 Setting strength threshold for ligand donor/acceptor features [link end]
[link]video.chemcomp[d]com/watch/w5MMj7j8Kp89D4C65gJAD4?second=150&autoplay=1[label]2:30 Setting the interaction energy cutoff using a receptor strength multiplier [link end]
[link]video.chemcomp[d]com/watch/w5MMj7j8Kp89D4C65gJAD4?second=305&autoplay=1[label]5:05 Specifying an excluded shape using the Pharmacophore Editor [link end]
[link]video.chemcomp[d]com/watch/w5MMj7j8Kp89D4C65gJAD4?second=330&autoplay=1[label]5:30 Performing a Pharmacophore Search [link end]
[link]video.chemcomp[d]com/watch/w5MMj7j8Kp89D4C65gJAD4?second=426&autoplay=1[label]7:06 Inspecting hits featuring diverse chemistry using the Database Browser [link end]
