2. 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
3. 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
4. Procedure
1. Run the Pharmacophore Model in
ZINCPharmer
2. Conversion of results from .sdf to .mol2
3. 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
11. 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
12. 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
