Knowledge-based system for computer-aided drug design

摘要

The paper presents dd-chaus, a drug design aiding system based on a logic-programming approach. One of its characteristics is that it addresses the combinatorial-explosion problem. This has been realized in two ways: representing design strategies as meta rules (dp_meta), and simulating the design examples of the past according to the analogy between chemical graphs (dp_analogy). A special format to describe knowledge of drug design, emil data sheet, is used to acquire expert knowledge. Compared with other drug design aiding systems, dd-chaus is more flexible in terms of the description, management and utilization of knowledge and strategies.