Strategic approaches to drug design. I. An integrated software framework for molecular modelling.

摘要: An integrated molecular graphics and computational chemistry framework is described which has been designed primarily to handle small molecules of up 300 atoms. The system provides a means integrating software from any source into single framework. It split two functional subsystems. first subsystem, called COSMIC. runs on low-cost, serial-linked colour terminals allows the user prepare examine structural data submit them for extensive chemistry. Links also allow access databases, other modelling systems user-written modules. Much output COSMIC cannot be examined with low level graphics. A second ASTRAL, developed high-resolution Evans & Sutherland PS300 terminal manipulate complex display structures. minimisers, geometry investigators, orbital displays, electrostatic isopotential generators various interfaces utilities are described.