Chemical Substructure Index (CSI)-A New Research Tool

Abstract

In recent years, the extremely limited value of traditional indexes for substructure searching has become well recognized. As a result, considerable research effort has been financed for substructure search systems. However, with few exceptions, this research effort has been aimed at developing computer systems, even though most chemists do not have immediate access to computers. Manual substructure searches remain laborious or impossible to perform. The development of "desk-top" manually search-* To whom inquiries should be addressed. able indexes by permuting line notations was first reported in 1963.1 These indexes permit manual substructure searching that is impossible or impractical with traditional manual indexes such as the subject or formula indexes to Chemical Abstracts, Index Chemicus, or Beilstein. Various versions of permuted line notation indexes are now used by many large organizations for internal files. However, access to the open literature for the chemist interested in finding new compounds that contain a particular substructure was unachievable prior to the introduction of the Chemical Substructure Index (CSI).

QSAR studies and antimicrobial potential of 1,3-thiazolylphosphonium salts

“…The range of MIC (minimum inhibitory concentration) values was from 0.1 to 15 580 μg/ml. This set was analyzed for similarity search to test compounds by the sample under the structural search of similar chemical structures (Index Sub-Structure) [28] using the program Instant JChem [29]. As a result 455 сompounds with the index over 0.6 were selected to build predictive QSAR models.…”

Information retrieval research in the Department of Information Studies, University of Sheffield: 1965-1985

“…At the time this work started, in the early Seventies, WLN was widely used in both printed indexes, such as the Chemical Substructure Index [46], and in in-house chemical information systems such as CROSSBOW [41]. In addition, the form of the notation allows the rapid identification of synthetically important features such as ring systems and many functional groups.…”

Computer hardware and software in chemical information processing

“…Since computer hardware and software lies at the heart of successful, modern chemical information processing, it is important to examine the developments that have taken place in computer science and technology during the past [40][41][42][43][44][45][46][47][48][49][50] years. To conserve space, I have compressed most of the significant history of computing into several tables.…”

“…Many others are documented in earlier reviews (references 31a,b and other references at the beginning of this section). The rules of this notation are now in their third edition!2 The notation is used by the Institute for Scientific Information for its Chemical Substructure Index, 43 and Chemical Abstracts Service has included Wiswesser linear notations in its Parent Compound Handbook." 38 The first well-defined linear notation system is that described by Dyson in 1946.…”