Download - Presentation rise student 2
Pharmacophore Identificiation and Model Generation
Angelin Figueroa
Alejandra Gonzalez
Juan Maldonado
Gustavo Martínez
Student Mentor: Carlos Santos
Objectives
Create Pharmacophore Model (LigandScout) for the selected targets using the previous identification of the hydrophobic regions.
Generating a Pharmacophore Model
Benzene mapping provide us the skeleton of our potential pharmacophore models
Brief MethodologyWe took the benzene molecules previously indentified by the first group and separate them into different files, using Pymol.
Generation of pharmacophore feautres based on each of them using Ligand Scout.
Merged the pharmacophore features and created the pharmacophore model
The model will be used by the next group a virtual pre-screening of Drug Databases (~19 million drug-like compounds) against our model.
Merged Features Pharmacophore Model
Perspective 2
Perspective 3