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