| Id |
Subject |
Object |
Predicate |
Lexical cue |
| T461 |
0-267 |
Sentence |
denotes |
A prime example of the complementarity between NMR screening and virtual docking is found in the work of Chen et al. [331], in which the authors sought to target the A2A adenosine receptor (A2AAR) protein, a drug target for the treatment of Parkinson’s disease [332]. |
| T462 |
268-433 |
Sentence |
denotes |
They used virtual screening and an NMR-based screening method against the same 500 molecules in a fragment library so they could compare the results of both methods. |
| T463 |
434-705 |
Sentence |
denotes |
The virtual screen successfully predicted (based on calculated binding affinities) four out of the five orthosteric ligands discovered by NMR that were within the top 5% of the fragment library, showing that the two separate methods can give similar and reliable results. |
| T464 |
706-1010 |
Sentence |
denotes |
Later on, Chen et al. discovered that virtual screening picked up three additional fragments that remained undetected by the NMR-based method, and were, in fact, A2AAR ligands; this shows that though neither method is flawless, they are still perfectly complementary approaches for drug design [322,331]. |
