Journal: BioMed Research International

Article Title: Dual Binding Site and Selective Acetylcholinesterase Inhibitors Derived from Integrated Pharmacophore Models and Sequential Virtual Screening

doi: 10.1155/2014/291214

Figure Lengend Snippet: Chemical structures of training set and test set compounds for AChE (A) and BuChE (B) ( 1 – 99 ) together with their biological activity data IC 50 (nM) (AChE)/(BuChE), in parentheses [ – ]. ∗ ND: not determined.

Article Snippet: 3D-pharmacophore models of AChE and BuChE enzyme inhibitors have been developed from xanthostigmine derivatives through HypoGen and validated using test set, Fischer's randomization technique.

Techniques: Activity Assay

Journal: BMC Bioinformatics

Article Title: Development, evaluation and application of 3D QSAR Pharmacophore model in the discovery of potential human renin inhibitors

doi: 10.1186/1471-2105-12-S14-S4

Figure Lengend Snippet: Statistical results of the top 10 pharmacophore hypotheses generated by HypoGen algorithm.

Article Snippet: The HypoGen pharmacophore model generation process is performed in three steps such as the constructive phase, the subtractive phase and the optimization phase [ , ].

Techniques: Generated

Journal: BMC Bioinformatics

Article Title: Development, evaluation and application of 3D QSAR Pharmacophore model in the discovery of potential human renin inhibitors

doi: 10.1186/1471-2105-12-S14-S4

Figure Lengend Snippet: Experimental and estimated IC 50 values of the training set compounds based on best pharmacophore hypothesis Hypo1.

Article Snippet: The HypoGen pharmacophore model generation process is performed in three steps such as the constructive phase, the subtractive phase and the optimization phase [ , ].

Techniques: Activity Assay

Journal: BMC Bioinformatics

Article Title: Development, evaluation and application of 3D QSAR Pharmacophore model in the discovery of potential human renin inhibitors

doi: 10.1186/1471-2105-12-S14-S4

Figure Lengend Snippet: Pharmacophore Mapping. (A) Mapping of the most active compound 1 in the training set on the best pharmacophore model Hypo1. (B) Mapping of the least active compound 18 in the training set on the best pharmacophore model Hypo1. In the pharmacophore model green represents HBA, magenta represents HBD and cyan represents HY-AL features.

Article Snippet: The HypoGen pharmacophore model generation process is performed in three steps such as the constructive phase, the subtractive phase and the optimization phase [ , ].

Techniques:

Journal: BMC Bioinformatics

Article Title: Development, evaluation and application of 3D QSAR Pharmacophore model in the discovery of potential human renin inhibitors

doi: 10.1186/1471-2105-12-S14-S4

Figure Lengend Snippet: Database screening. The flow of procedure used in 3D QSAR pharmacophore modeling.

Article Snippet: The HypoGen pharmacophore model generation process is performed in three steps such as the constructive phase, the subtractive phase and the optimization phase [ , ].

Techniques:

Journal: BMC Bioinformatics

Article Title: Development, evaluation and application of 3D QSAR Pharmacophore model in the discovery of potential human renin inhibitors

doi: 10.1186/1471-2105-12-S14-S4

Figure Lengend Snippet: Molecular docking experiments of 3D QSAR pharmacophore modeling. Compound 1, the most active compound in the training set is shown in blue color whereas HTS05096 and AW00695 are shown in green and red colors, respectively. Molecular overlay of all the three compounds is shown at lower right figure. Hydrogen bond interactions are shown in black dotted lines.

Article Snippet: The HypoGen pharmacophore model generation process is performed in three steps such as the constructive phase, the subtractive phase and the optimization phase [ , ].

Techniques:

Journal: BMC Bioinformatics

Article Title: Development, evaluation and application of 3D QSAR Pharmacophore model in the discovery of potential human renin inhibitors

doi: 10.1186/1471-2105-12-S14-S4

Figure Lengend Snippet: Pharmacophore mapping of final database hit compounds on the best pharmacophore model Hypo1. (A) HTS05096 represented in blue color (B) AW00695 represented in orange color. In the pharmacophore model green represents HBA, magenta represents HBD and cyan represents HY-AL features.

Article Snippet: The HypoGen pharmacophore model generation process is performed in three steps such as the constructive phase, the subtractive phase and the optimization phase [ , ].

Techniques:

Journal: ACS Medicinal Chemistry Letters

Article Title: Identification of Novel Rho-Kinase-II Inhibitors with Vasodilatory Activity

doi: 10.1021/acsmedchemlett.0c00126

Figure Lengend Snippet: (a) Most active compound of the training set exhibiting full four feature mapping with the ligand-based pharmacophore. (b) Least active compound of the training set exhibiting three feature mapping with the ligand-based pharmacophore. (Accelrys Discovery Studio Version 2.0, http://www.rcsb.org.)

Article Snippet: The features obtained from common feature pharmacophore modeling (Hip Hop) were used to generate quantitative pharmacophore models (Hypogen).

Techniques:

Journal: ACS Medicinal Chemistry Letters

Article Title: Identification of Novel Rho-Kinase-II Inhibitors with Vasodilatory Activity

doi: 10.1021/acsmedchemlett.0c00126

Figure Lengend Snippet: Most active compound of external set showing full feature mapping with ligand-based pharmacophore. (Accelrys Discovery Studio Version 2.0, http://www.rcsb.org.)

Article Snippet: The features obtained from common feature pharmacophore modeling (Hip Hop) were used to generate quantitative pharmacophore models (Hypogen).

Techniques: