Molecular scene analysis: the integration of direct-methods and artificial-intelligence strategies for solving protein crystal structure

Acta Crystallogr D Biol Crystallogr. 1993 Jan 1;49(Pt 1):168-78. doi: 10.1107/S090744499200917X.

Abstract

A knowledge-based approach to crystal structure determination is presented. The approach integrates direct-methods and artificial-intelligence strategies to rephrase the structure determination process as an exercise in scene analysis. A general joint probability distribution framework, which allows the incorporation of isomorphous replacement, anomalous scattering and a priori structural information, forms the basis of the direct-methods strategies. The accumulated knowledge on crystal and molecular structures is exploited through the use of artificial-intelligence strategies, which include techniques of knowledge representation, search and machine learning.