Strategic approaches to drug design. I. An integrated software framework for molecular modelling
- 1 April 1987
- journal article
- Published by Springer Science and Business Media LLC in Journal of Computer-Aided Molecular Design
- Vol. 1 (1), 31-51
- https://doi.org/10.1007/bf01680556
Abstract
An integrated molecular graphics and computational chemistry framework is described which has been designed primarily to handle small molecules of up to 300 atoms. The system provides a means of integrating software from any source into a single framework. It is split into two functional subsystems. The first subsystem, called COSMIC. runs on low-cost, serial-linked colour graphics terminals and allows the user to prepare and examine structural data and to submit them for extensive computational chemistry. Links also allow access to databases, other modelling systems and user-written modules. Much of the output from COSMIC cannot be examined with low level graphics. A second subsystem, called ASTRAL, has been developed for the high-resolution Evans & Sutherland PS300 colour graphics terminal and is designed to manipulate complex display structures. The COSMIC minimisers, geometry investigators, molecular orbital displays, electrostatic isopotential generators and various interfaces and utilities are described.Keywords
This publication has 26 references indexed in Scilit:
- Charge calculations in molecular mechanics. III: Amino acids and peptidesJournal of Computational Chemistry, 1985
- Approaches to charge calculations in molecular mechanics. 2 Resonance effects in conjugated systemsJournal of Computational Chemistry, 1984
- Approaches to charge calculations in molecular mechanicsJournal of Computational Chemistry, 1982
- The Cambridge Crystallographic Data Centre: computer-based search, retrieval, analysis and display of informationActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1979
- The protein data bank: A computer-based archival file for macromolecular structuresJournal of Molecular Biology, 1977
- Molecular electrostatic potentials: Comparison of ab initio and CNDO resultsTheoretical Chemistry Accounts, 1972
- Computer-assisted synthetic analysis. Facile man-machine communication of chemical structure by interactive computer graphicsJournal of the American Chemical Society, 1972
- Molecular volumes and the Stokes-Einstein equationJournal of Chemical Education, 1970
- Computer-Assisted Design of Complex Organic SynthesesScience, 1969
- A Simplex Method for Function MinimizationThe Computer Journal, 1965