Volume Rendering: Lipophilic and hydrophilic regions

Praktikum

Gerhard Wolber, Alois Dornhofer
Inte:Ligand GmbH

Eduard Gröller

Content:

Task

Implementation of a fast volume renderer which allows to interactively explore lipophilic and hydrophilic areas of molecules.

Description

Inte:Ligand is a young company which specializes in optimizing the (in-silico) drug discovery process by using specific interaction models. These models are then used to screen virtual compound libraries so that risks of side effects can be assessed in an early stage of the discovery process and drug candidates can be filtered.

Among others, protein-ligand interactions are characterized by hydrophilic (water-liking) and lipophilic (water-disliking) areas. The intensity of hydrophilic and lipophilic regions can be represented as a density distribution in 3D space. Aim of this internship or thesis is the visualization of this density distribution by volume rendering with focus on a fast and efficient implementation which allows (almost) real-time interaction.

Requirements

Additional Information