in silico-1-1
DESCRIPTION
TRANSCRIPT
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Group 3 In-Silico
Charlene RiveraMonica Rivera
Omar PadróJohn Muñoz
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Introduction
• What is In-Silico?– Merriam-Webster definition: in or on a computer :
done or produced by using computer software or simulation.
• What is ZINCPharmer?– is an online interface for searching the
purchasable compounds of the ZINC database using the Pharmer pharmacophore search technology
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Primary screening: Filtering of drug database (Ligand Scout)
• Primary screening: Filtering of drug database • Objective: Identification of compounds that
fulfill requirements of pharmacophore model generation.
• What is needed: – 1. Pharmacophore Model– 2. Access to ZINCPharmer– 3. Drug Database
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Procedure
1. Run the Pharmacophore Model in ZINCPharmer 2. Conversion of results from .sdf to .mol23. Upload the Results to server (NanoBio) in UPR-Hight Performance Computer Facility (HPCf) using CyberDuck.4. Connect to NanoBio in UPR-High Performance Computer Facility (HPCf)5. Conversion of Results
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Results681 hits in 1.204 seconds
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Conclusions
• At the end of the filtering procedures, compounds that would possibly fulfill the pharmacophore model requirements were identified
• 681 hits in 1.204 seconds were identified as a result of the first screening
• Each screening served as a filtrate to each of the compounds that were selected
• It is very useful because of the precise selection of compounds to be used on a second screening process
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Conclusions
• To identify specific chemical groups would lead to a more precise search of potential lead compounds
• Screening processes help scientists on the discovery of new drugs, and therapies against several diseases related to drug effects on the human body
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Any questions?