search

ccsb-scripps / AutoDock-Vina

AutoDock Vina
http://vina.scripps.edu
Apache License 2.0
562 stars 199 forks source link

revert margin to positive, rescore immediately after refining #214

Closed diogomart closed 1 year ago

diogomart commented 1 year ago

Using 34267 ligands, here's the number of results for which the ranking of predicted free energies is in ascending order:

version, rigid_only, with_flex
 v1.2.3,      34267,     34267
 v1.2.4,      29872,     25613
this PR,      34267,     34267

Also plotting INTRA vs UNBOUND for the top pose, from this PR, with and without flex side chains dock-fix211-9bffe99-bin-9poses-1cpu-flex-withfinal dock-fix211-9bffe99-bin-9poses-1cpu-withfinal

diogomart commented 1 year ago

Thanks @atillack ;)