Definitions for "Computational chemistry"
Computer-based modeling and prediction of the structure of chemical compounds most likely to bind a protein drug target. Known properties are used to calculate properties of new molecules and energy minimization is used to adjust the structure.
Computer-assisted techniques that enable chemists to understand and design compound structures in the context of a biological target.
use of computers to study the general principles of chemical structures and reactions
Computer Systems Validation Contract Manufacturing Organization (CMO)