In silico screening for identification of novel β-1,3-glucan synthase inhibitors using pharmacophore and 3D-QSAR methodologies

Meetei, Potshangbam Angamba; Rathore, R. .S.; Prabhu, N. Prakash; Vindal, Vaibhav

doi:10.1186/s40064-016-2589-3

SpringerPlus

Table 2 Score of different parameters of top 4 hypotheses

From: In silico screening for identification of novel β-1,3-glucan synthase inhibitors using pharmacophore and 3D-QSAR methodologies

Hypothesis	Survival^a	Survival-inactive^b	Post-hoc^c	Site^d	Vector^e	Volume^f	Selectivity^g	No. of matches^h	Energyⁱ	Activity^j	Inactive^k
AAARR.594	3.827	1.288	3.827	0.98	0.999	0.844	1.509	9	0.124	6.66	2.539
AAAAR.3017	3.826	1.287	3.826	0.98	0.999	0.844	1.370	9	0.124	6.66	2.540
AAAHR.2612	3.791	1.734	3.791	0.96	0.998	0.832	1.602	9	0.132	6.74	2.056
AAAAH.7206	3.790	1.453	3.79	0.96	0.998	0.832	1.402	9	0.132	6.74	2.338

Best hypothesis selected for further study is shown in italic
^aSurvival score: provides an overall ranking of the hypotheses and is calculated as: survival score = (Vector score) + (Site score) + (Volume score) + (Selectivity score) + (Number of actives that match the hypothesis − 1) − (Reference-ligand relative conformational energy) + (Reference-ligand activity)
^bSurvival-inactive: survival score for actives with a multiple of the survival score for inactives subtracted
^cPost-hoc: result of rescoring and is the combination of active and inactive survival score
^dSite score: This score measures how closely the site points are superimposed in an alignment to the pharmacophore of the structures that contribute to this hypothesis, based on the RMS deviation of the site points of a ligand from those of the reference ligand
^eVector score: measures how well the vectors for acceptors, donors, and aromatic rings are aligned in the structures that contribute to this hypothesis
^fVolume score: It is the average of the individual volume scores. The individual volume score is the overlap of the volume of an aligned ligand with that of the reference ligand, divided by the total volume occupied by the two ligands
^gSelectivity score: the fraction of molecules likely to match the hypothesis, regardless of their activity toward the receptor. Possible range is 0 upward. A score of 2 means 1 in 100 molecules would match the hypothesis. Higher the selectivity score, better is the selected hypothesis
^hNo. of matches: number of actives that match the hypothesis (9 actives in this case)
ⁱEnergy: relative energy of the reference ligand. The possible range is 0 upward. Energy of 0 kcal/mol means that the reference ligand is the lowest energy conformation
^jActivity: activity of the reference ligand
^kInactive: this score is used as a penalty to the survival scores (number of total inactives included = 6). Lower value is better for hypothesis (minimum value can be 1 as minimum one inactive must be included in the hypothesis development)

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