1. IN SILICO DRUG
DISCOVERY AND
DEVELOPMENT
GROUP A:
Edwin J. Alvarado
José Antonio Cruz-Arzón
Crystal K. Colón
Carla Jeanine Figueroa-García
MENTOR:
Jessica Díaz

2. INTRODUCTION
Structure-based Drug Design
Pharmacophore Models
FTMap: Benzene Probes

3. OBJECTIVE
Identification of Optimal Targets for Drug Development: Benzene
Mapping

4. Target
Analysis
Primary
Sequence
Analysis
Optimal Targets
For
Drug Development
Chemical
Probe
Screening
Therapeutically
Relevant
Protein Targets
Biomedically Relevant Biological Problem
Drug Discovery Strategy

5. RECEPTOR /
TARGET
PREPARATION
Download RECEPTOR / TARGET file
CODE: 1BVE
NAME: HIV-1 Protease

6. RECEPTOR /
TARGET
PREPARATION
Analyze using PyMOL® software
Separate PROTEIN from
LIGAND
HIV-1 P.
DMP

7. CONFIGURATION
FILE GENERATION
GRID

8. BENZENE MAPPING
AND ANALYSIS
Benzene probe mapping
Loading results onto model

9. Benzene configuration analysis
Binding propensity comparison
BENZENE MAPPING
AND ANALYSIS

10. Benzene cluster selection
CLUSTER I: 001
CLUSTER II: 013
CLUSTER III: 022
CLUSTER IV: 028
BENZENE MAPPING
AND ANALYSIS

11. BENZENE MAPPING
AND ANALYSIS
CLUSTERS Benzene Map
HIV-1 P.

12. CONCLUSION
Pharmacophore model can be derived.
Then on, potential drugs can be developed.