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Parallel Screening and Activity Profiling with HIV Protease Inhibitor Pharmacophore Models
- Source :
- ChemInform. 38
- Publication Year :
- 2007
- Publisher :
- Wiley, 2007.
-
Abstract
- Parallel Screening has been introduced as an in silico method to predict the potential biological activities of compounds by screening them with a multitude of pharmacophore models. This study presents an early application example employing a Pipeline Pilot-based screening platform for automatic large-scale virtual activity profiling. An extensive set of HIV protease inhibitor pharmacophore models was used to screen a selection of active and inactive compounds. Furthermore, we aimed to address the usually critically eyed point, whether it is possible in a parallel screening system to differentiate between similar molecules/molecules acting on closely related proteins, and therefore we incorporated a collection of other protease inhibitors including aspartic protease inhibitors. The results of the screening experiments show a clear trend toward most extensive retrieval of known active ligands, followed by the general protease inhibitors and lowest recovery of inactive compounds.
- Subjects :
- Models, Molecular
Protease
Chemistry
General Chemical Engineering
medicine.medical_treatment
In silico
Computational Biology
General Chemistry
HIV Protease Inhibitors
General Medicine
Computational biology
Library and Information Sciences
Biology
Combinatorial chemistry
Computer Science Applications
Protein Structure, Tertiary
HIV Protease
Aspartate protease
Activity profiling
medicine
HIV Protease Inhibitor
Pharmacophore
Subjects
Details
- ISSN :
- 15222667 and 09317597
- Volume :
- 38
- Database :
- OpenAIRE
- Journal :
- ChemInform
- Accession number :
- edsair.doi.dedup.....30e7c401276bfa7547a541e1712af6de