PharmaGist

[…] the free chemo-informatics toolkit frowns []., the common pharmacophores for the hit molecules and nine active molecules (used as reference) obtained from bioassay (aid: 256664) were predicted using pharmagist server [-]. finally the hit molecules were annotated to check their cytotoxic effect on tumor and normal cell-lines by using clc-pred [] web services, which predicts cytotoxicity […]

[…] are available through the chemaxon cheminformatics platform [] which also allows for similarity searches. pharmacophore models could be derived and used for database searching using pharmer [, ] and pharmagist [, ]. additional similarity searches based on fingerprints, 2d pharmacophoric fingerprints and the tanimoto coefficient could be performed with rdkit [] or with the cdk toolkit []. […]

[…] it often needs at least one month to build the correct model. we show the user interface for detailed parameter setting for your reference. please refer to additional file : figure s5.5., b. pharmagist, pharmagist is another method to construct ligand-based pharmacophores. because it does not require ic50 values of ligands [], it is easier to construct pharmacophores by pharmagist […]

[…] reynolds et al.[] benchmarked the performance of inddex at retrieving molecules on the directory of useful decoys (dud)[] and found inddex outperformed other the screening methods ehits lasso,[] pharmagist[] and dock:[] training on eight ligands, inddex achieved mean enrichment factors of 90.4 and 707 on 1 % and 0.1 % of the database respectively, and an enrichment factor of 66.9 on 1 % […]

[…] of ligand by the target molecule, we generated the pharmacophore features for the 19 molecules identified to be active against non-replicating drug tolerant mycobacterium tuberculosis using pharmagist software (). pharmagist computes the pharmacophore model by doing multiple flexible alignments of the input molecules. we have reported the three highest-scoring pharmacophores […]