in silico-1-1

Group 3 In-Silico

Charlene RiveraMonica Rivera

Omar PadróJohn Muñoz

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

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

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

Results681 hits in 1.204 seconds

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

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

Any questions?