COMPUTER-ASSISTED MOLECULAR MODELING - INDISPENSABLE TOOLS FOR MOLECULAR PHARMACOLOGY

Ball-and-stick mechanical models, typically associated with chemists, have been helpful in understanding structural problems and the relatio nship between structure and biologic activity. With progress in comput er speed, graphics performance, and software innovation, molecules of biological interest can be subjected to rigorous calculations. Computa tional chemistry and biology are rooted in the belief that theoretical physics can be used to calculate accurate molecular structures. Altho ugh in its infancy, computer-assisted molecular modeling is gaining at tention and acceptability as an increasing number of researchers turn their attention toward rational molecular design. The trend to use the oretical methods can be traced to the greater availability of computer graphics workstations, decreasing computer costs, faster central proc essing units, more robust algorithms, and ''user-friendly'' software c odes. Every major pharmaceutical company has invested in these resourc es to reduce the time it takes to design and develop pharmaceutical ag ents. Because of the vast financial and manpower investments needed to introduce a single drug, medicinal chemists and pharmacologists are i nterested in understanding and predicting drug action at the molecular level. Although drug action is still poorly understood, molecular mod eling should reduce some of the labor in the development of pharmaceut ical agents.