Excerpted from Namanja et al. (2019) NMR-based Fragment Screening and Lead Discovery Accelerated by Principal Component Analysis. J. Biomol. NMR —

Automatic ligand ranking from single 2D NMR spectra of each protein-ligand complex (in TRENDset in upgrade to TREND NMR Pro)

PCA comparisons of the protein-ligand spectra provides an automatic “Pscore” that correlates well with affinities. Ligand complexes at risk of false-positive behavior from aggregation often have weakened NMR spectra. For example, the ligand complex L25 needs review.

Agreement of affinities by conventional and new medium-throughput, TRENDset-based approaches

The automatic, PCA-based affinities fitted by TRENDset are corroborated over a wide concentration range, from higher affinities measured by isothermal titration calorimetry (ITC) to lower affinities measured from chemical shift perturbations (CSPs).

Medium-throughput fitting of affinities in batches in minutes is provided by TRENDset in the upgrade to TREND NMR Pro.

The drug discovery capabilities and validation are described in full by Namanja et al. (2019) NMR-based Fragment Screening and Lead Discovery Accelerated by Principal Component Analysis. J. Biomol. NMR, in press.