Accessible haptic technology for drug design applications.
Structure-based drug design is a creative process that displays several features that make it closer to human reasoning than to machine automation. However, very often the user intervention is limited to the preparation of the input and analysis of the output of a computer simulation. In some cases, allowing human intervention directly in the process could improve the quality of the results by applying the researcher intuition directly into the simulation. Haptic technology has been previously explored as a useful method to interact with a chemical system. However, the need of expensive hardware and the lack of accessible software have limited the use of this technology to date. Here we are reporting the implementation of a haptic-based molecular mechanics environment aimed for interactive drug design and ligand optimization, using an easily accessible software/hardware combination.
Zonta
Nicola
N
Welsh School of Pharmacy, Cardiff University, Wales, UK.
Grimstead
Ian J
IJ
Avis
Nick J
NJ
Brancale
Andrea
A
D003078:Colchicine / Q000031:analogs & derivatives; D003198:Computer Simulation; D015195:Drug Design; D008024:Ligands; D008958:Models, Molecular; D012984:Software; D013329:Structure-Activity Relationship
D008024:Ligands; D003078:Colchicine