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In silico-1-1
 

In silico-1-1

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    In silico-1-1 In silico-1-1 Presentation Transcript

    • Group 3 In-SilicoCharlene RiveraMonica RiveraOmar PadróJohn Muñoz
    • Introduction• What is In-Silico?– Merriam-Webster definition: in or on a computer :done or produced by using computer software orsimulation.• What is ZINCPharmer?– is an online interface for searching thepurchasable compounds of the ZINC databaseusing the Pharmer pharmacophore searchtechnology
    • Primary screening: Filtering of drug database (LigandScout)• Primary screening: Filtering of drug database• Objective: Identification of compounds thatfulfill requirements of pharmacophore modelgeneration.• What is needed:– 1. Pharmacophore Model– 2. Access to ZINCPharmer– 3. Drug Database
    • Procedure1. Run the Pharmacophore Model inZINCPharmer2. Conversion of results from .sdf to .mol23. Upload the Results to server (NanoBio) inUPR-Hight Performance Computer Facility(HPCf) using CyberDuck.4. Connect to NanoBio in UPR-HighPerformance Computer Facility (HPCf)5. Conversion of Results
    • Results681 hits in 1.204 seconds
    • Conclusions• At the end of the filtering procedures,compounds that would possibly fulfill thepharmacophore model requirements wereidentified• 681 hits in 1.204 seconds were identified as aresult of the first screening• Each screening served as a filtrate to each of thecompounds that were selected• It is very useful because of the precise selectionof compounds to be used on a second screeningprocess
    • Conclusions• To identify specific chemical groups wouldlead to a more precise search of potential leadcompounds• Screening processes help scientists on thediscovery of new drugs, and therapies againstseveral diseases related to drug effects on thehuman body
    • Any questions?