Visual Analytics in the Pharmaceutical Industry
IEEE Computer Graphics and Applications
IEEE Computer Graphics and Applications
IEEE Transactions on Visualization and Computer Graphics
Visual Analytics: Definition, Process, and Challenges
Information Visualization
Hi-index | 0.00 |
Drug design is very complex and expensive. Finding new active chemical structures is a very important goal. Both experimental and virtual (in silico) screenings can be used to explore chemical space [11][12]. With virtual screening it is possible to reduce the amount of compounds for experimental evaluations. Moreover, when the 3D structure of the target is known, candidate molecules can be put to fit in the target hole in different positions and later cluster these positions in order to find the best to fit. Therefore, we propose a visual tool that couples with Jmol[21] viewer, provides together with a means of visually exploring clustered molecules, an overview of the majority of the data, supporting thus the decision making in the process of new drugs design.