Sentence examples for binding scores of compounds from inspiring English sources

The binding scores of compounds 3 and 7 were −6.8 kcal/mol and −7.7 kcal/mol (−6.5 kcal/mol, and −7.6 kcal/mol for the S-enantiomers), respectively.

The unfavorable binding scores of compound 1 bound to STAT1 (–14.24) and STAT5 (–15.1) are consistent with the results of the STAT3 DNA-binding experiment described above.

Molecular docking study revealed the high binding score of compound 12a (−30.78 kcal/mol), with less clash contribution (7.2) that is close to indomethacin.

Comparing the binding scores of the compounds 1 3 with the reference ligand (compound 4), it was predicted that compounds 1 3 could inhibit IL-2 protein.

The binding scores for compounds I X with PfGR were also congruent with their antimalarial activity.

The correlations between the predicted binding scores of individual scoring function and the experimentally measured binding affinities range from 0.644 to 0.216.

According to the model, the benzofuran and isopropyl ester moieties do not significantly interact with the protein, with the closest distance between the benzofuran and Lys591 being 3.11 A and the closest distance between the isopropyl ester and Thr620 being 5.83 A. The binding score of –31.3 for compound 1 reflects the strong binding interaction between compound 1 and the STAT3 SH2 domain.

The lowest-energy-binding pose of the cleaved compound with STAT3 was almost identical to that exhibited by compound 1, though a less favorable binding score of –27.19 was obtained.

The calculated binding score of −31.2 for Ssd and −28.9 for Ssa reflects notable potentially large difference in binding affinity between the two compounds and which may well explain their different potencies.

Despite their lack of deltamethrin metabolism, both CYP6Z8 and CYP6Z2 produced their highest binding scores with this compound (~42 kJ/mol) (Supplementary Table S3 at http://www.biochemj.org/bj/455/bj4550075add.htm).htm

The complex structures were generated in three steps: (1) Molecular docking of the compounds into 5-HT2C homodely model using Glide 6.9; (2) Structural refinements allowing movement of the compounds and protein atoms within 5 Å using Prime 4.2; (3) Re-scoring the binding modes of compounds in the receptors by the extra-precision score using Glide 6.9.