Generation of pharmacophores and classification of drugs using protein-ligand complexes

Pharmacophore identification is a veryimportant step in de novo design, leadoptimization, chemogenomics, and virtualscreening of drugs. Unfortunately,the high cost of comercial software forpharmacophore detection is a commonlimiting factor for researchers with limitedfunding. This paper presents a s...

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Autores:
Velasquez, Eliana
Vasquez, Neil
Gutierrez, Pablo
Tipo de recurso:
Article of journal
Fecha de publicación:
2012
Institución:
Universidad Nacional de Colombia
Repositorio:
Universidad Nacional de Colombia
Idioma:
spa
OAI Identifier:
oai:repositorio.unal.edu.co:unal/74498
Acceso en línea:
https://repositorio.unal.edu.co/handle/unal/74498
http://bdigital.unal.edu.co/38975/
Palabra clave:
Rights
openAccess
License
Atribución-NoComercial 4.0 Internacional
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spelling Atribución-NoComercial 4.0 InternacionalDerechos reservados - Universidad Nacional de Colombiahttp://creativecommons.org/licenses/by-nc/4.0/info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Velasquez, Elianada9d8156-a9a5-47fe-bd85-eac6a3ddfb17300Vasquez, Neil94ab7fac-b290-4391-acfd-eda8a6a0da64300Gutierrez, Pablo26128f6a-a6dc-4315-8060-21b0429112c73002019-07-03T17:57:40Z2019-07-03T17:57:40Z2012https://repositorio.unal.edu.co/handle/unal/74498http://bdigital.unal.edu.co/38975/Pharmacophore identification is a veryimportant step in de novo design, leadoptimization, chemogenomics, and virtualscreening of drugs. Unfortunately,the high cost of comercial software forpharmacophore detection is a commonlimiting factor for researchers with limitedfunding. This paper presents a set offreely available perl routines that weredesigned to help in the process of 3Dpharmacophore identification and QSARstudies. These routines also allowed theclassification of ligands based on theirtridimensional similarity and bindingmechanism. The family of phosphodiesterasesand their inhibitors were used astest model.application/pdfspaUniversidad Nacional de Colombiahttp://revistas.unal.edu.co/index.php/rcolquim/article/view/42898Universidad Nacional de Colombia Revistas electrónicas UN Revista Colombiana de QuímicaRevista Colombiana de QuímicaRevista Colombiana de Química; Vol. 41, núm. 3 (2012); 337-348 0120-2804Velasquez, Eliana and Vasquez, Neil and Gutierrez, Pablo (2012) Generation of pharmacophores and classification of drugs using protein-ligand complexes. Revista Colombiana de Química; Vol. 41, núm. 3 (2012); 337-348 0120-2804 .Generation of pharmacophores and classification of drugs using protein-ligand complexesArtículo de revistainfo:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1http://purl.org/coar/version/c_970fb48d4fbd8a85Texthttp://purl.org/redcol/resource_type/ARTORIGINAL42898-198567-1-PB.pdfapplication/pdf451141https://repositorio.unal.edu.co/bitstream/unal/74498/1/42898-198567-1-PB.pdfd977e51dcb6a1986869a8eee7633ecccMD51THUMBNAIL42898-198567-1-PB.pdf.jpg42898-198567-1-PB.pdf.jpgGenerated Thumbnailimage/jpeg6334https://repositorio.unal.edu.co/bitstream/unal/74498/2/42898-198567-1-PB.pdf.jpgb2b125897a2f5878704f273e07f6f4a0MD52unal/74498oai:repositorio.unal.edu.co:unal/744982024-06-29 23:09:38.883Repositorio Institucional Universidad Nacional de Colombiarepositorio_nal@unal.edu.co
dc.title.spa.fl_str_mv Generation of pharmacophores and classification of drugs using protein-ligand complexes
title Generation of pharmacophores and classification of drugs using protein-ligand complexes
spellingShingle Generation of pharmacophores and classification of drugs using protein-ligand complexes
title_short Generation of pharmacophores and classification of drugs using protein-ligand complexes
title_full Generation of pharmacophores and classification of drugs using protein-ligand complexes
title_fullStr Generation of pharmacophores and classification of drugs using protein-ligand complexes
title_full_unstemmed Generation of pharmacophores and classification of drugs using protein-ligand complexes
title_sort Generation of pharmacophores and classification of drugs using protein-ligand complexes
dc.creator.fl_str_mv Velasquez, Eliana
Vasquez, Neil
Gutierrez, Pablo
dc.contributor.author.spa.fl_str_mv Velasquez, Eliana
Vasquez, Neil
Gutierrez, Pablo
description Pharmacophore identification is a veryimportant step in de novo design, leadoptimization, chemogenomics, and virtualscreening of drugs. Unfortunately,the high cost of comercial software forpharmacophore detection is a commonlimiting factor for researchers with limitedfunding. This paper presents a set offreely available perl routines that weredesigned to help in the process of 3Dpharmacophore identification and QSARstudies. These routines also allowed theclassification of ligands based on theirtridimensional similarity and bindingmechanism. The family of phosphodiesterasesand their inhibitors were used astest model.
publishDate 2012
dc.date.issued.spa.fl_str_mv 2012
dc.date.accessioned.spa.fl_str_mv 2019-07-03T17:57:40Z
dc.date.available.spa.fl_str_mv 2019-07-03T17:57:40Z
dc.type.spa.fl_str_mv Artículo de revista
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url https://repositorio.unal.edu.co/handle/unal/74498
http://bdigital.unal.edu.co/38975/
dc.language.iso.spa.fl_str_mv spa
language spa
dc.relation.spa.fl_str_mv http://revistas.unal.edu.co/index.php/rcolquim/article/view/42898
dc.relation.ispartof.spa.fl_str_mv Universidad Nacional de Colombia Revistas electrónicas UN Revista Colombiana de Química
Revista Colombiana de Química
dc.relation.ispartofseries.none.fl_str_mv Revista Colombiana de Química; Vol. 41, núm. 3 (2012); 337-348 0120-2804
dc.relation.references.spa.fl_str_mv Velasquez, Eliana and Vasquez, Neil and Gutierrez, Pablo (2012) Generation of pharmacophores and classification of drugs using protein-ligand complexes. Revista Colombiana de Química; Vol. 41, núm. 3 (2012); 337-348 0120-2804 .
dc.rights.spa.fl_str_mv Derechos reservados - Universidad Nacional de Colombia
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dc.rights.license.spa.fl_str_mv Atribución-NoComercial 4.0 Internacional
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rights_invalid_str_mv Atribución-NoComercial 4.0 Internacional
Derechos reservados - Universidad Nacional de Colombia
http://creativecommons.org/licenses/by-nc/4.0/
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
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dc.publisher.spa.fl_str_mv Universidad Nacional de Colombia
institution Universidad Nacional de Colombia
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