Exact(1)
A training set of a further 14 molecules was well predicted (r2 = 0.842), and could be used to obtain meaningful estimations of the binding free energy.
Similar(59)
As expected, the improvement (Rwp) came at the expense of some chemical sense (e.g., slight distortion in planarity of the benzene ring, movement of H atoms to nonsensical positions), but otherwise, the geometry of the independent molecules was well-preserved, confirming the correctness of the rigid body refined crystal structure.
One of the molecules is well defined in its orientation.
Despite the high doses of SA129, SA138, and SACTR used, the molecules were well tolerated.
The synthesized molecules were well characterized using UV/VIS, IR and NMR (1H &13C) spectroscopic techniques.
The molecules were well characterized by various spectroscopic techniques and subjected to a systematic conformational analysis.
If the role of ephrine molecules is well known in embryonic tissue, their expressions/functions in adult remain unclear.
These molecules are well known in homogeneous conditions and provide excellent activity and selectivity for the reduction of ketones.
The synthesized molecules were well characterized using spectroscopic techniques like UV Vis, fourier transform infrared (FT-IR) and nuclear magnetic resonance (1H & 13C) spectroscopy.
Molecular modeling study of the synthesized compounds suggested that the designed molecules were well located and bound to the COX-1 and COX-2 active sites.
At low coverages the molecules are well resolved under bias conditions where tunnelling via the frontier orbitals (highest occupied molecular orbital or lowest unoccupied molecular orbital) should dominate.
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