2D Pharmacophore Query Generation

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F14%3A10276035" target="_blank" >RIV/00216208:11320/14:10276035 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1007/978-3-319-08171-7_26" target="_blank" >http://dx.doi.org/10.1007/978-3-319-08171-7_26</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/978-3-319-08171-7_26" target="_blank" >10.1007/978-3-319-08171-7_26</a>

Result language
angličtina
Original language name
2D Pharmacophore Query Generation
Original language description
Using pharmacophores in virtual screening of large chemical compound libraries proved to be a valuable concept in computer-aided drug design. Traditionally, pharmacophore-based screening is performed in 3D space where crystallized or predicted structuresof ligands are superposed and where pharmacophore features are identified and compiled into a 3D pharmacophore model. However, in many cases the structures of the ligands are not known which results in using a 2D pharmacophore model. We introduce a method capable of automatic generation of 2D pharmacophore models given previous knowledge about the biological target of interest. The knowledge comprises of a set of known active and inactive molecules with respect to the target. From the set of active andinactive molecules 2D pharmacophore features are extracted using pharmacophore fingerprints. Then a statistical procedure is applied to identify features separating the active from the inactive molecules and these features are then used
Czech name
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Czech description
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Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
S - Specificky vyzkum na vysokych skolach

Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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