Sentence examples for binding score of compound from inspiring English sources

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.

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.

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.

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.

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 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.

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

Docking studies demonstrated that these two compounds orient similarly at the binding site of Bcl-2, and the calculated binding affinities (Glide XP score) of compound 10 is more negative than that of compound 11.

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

The binding score distribution of all the compounds is depicted in Supplementary Figure S1.