From Index Chemicus for chemical documentation to integrated tools for intelligent retrieval Future of the History of Chemical Information
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1 From Index Chemicus for chemical documentation to integrated tools for intelligent retrieval Future of the History of Chemical Information 244TH AMERICAN CHEMICAL SOCIETY NATIONAL MEETING VIJAY G BHATIA AUGUST 20, 2012
2 Table of Contents Ø Introduction Ø History Timeline Drug discovery Ø Products and Development IC CCR WOK Ø Drug discovery- today Ø Current TR-Integrety TR-Cortellis Ø Summary
3 Chemistry - the Central Science Ø Chemistry is one of the most information-rich academic disciplines Ø Integrates well with biology, physics and math Ø Has played a vital role - from the Renaissance to rockets, from nanotechnology to DNA mapping Ø Language of chemistry is universal and is widely used in other disciplines Introduction
4 TIMELINE Late 1950-early 60 s Importance of Chemical Information Realized Ø The Institute for Scientific Information (ISI) founded by Dr. Eugene Garfield (1957) Ø CAS Registry System (1957) Ø ACS- Journal of Chemical Documentation established (1961) Ø Founding of Institute of Information Scientists (1962) 1960 s - late 70 s Time of intensive Research Ø Ø Ø Ø Ø Algorithms for (sub)structure searching Algorithms for indexing of databases for reactions Introduction of QSAR Linear non-graphic WLN, SMILES DWPI fragmentation code
5 TIMELINE Developmental in nature 1980-early 90 s Ø Building on techniques introduced in previous two decades Ø Methods to complement structure and substructure searching Ø Implementation of operational systems for searching chemical databases Ø Structure-generating programs allowing conversion of 2D structure databases to 3D form 1990 s- mid 2000 s Use of both biological & chemical information Ø Combinatorial synthesis with HTS Ø Genomics - the human genome project and Proteomics Ø Advances in bioinformatics and chem(o)informatics Ø Drug-discovery
6 DRUG DISCOVERY s Ø Drugs based on natural products Ø Unplanned screening Ø Informatics only superficial Ø Data primarily from in vivo testing Ø Intuition Ø Serendipity
7 INDEX CHEMICUS(IC) for Print Documentation
8 IC Record in 1960
9 Current Abstracts of Chemistry & IC-Record in 1986
10 IC Record in 2010
11 CURRENT CHEMICAL REACTIONS(CCR) The Print Product
12 Model CCR Record
13 Traditional documentation - challenged Ø Exponential growth of information Ø Economic limitations
14 From Print to Online - Web of Knowledge (WOK)
15 WOK-Special features
16 Structure Search Record in WOK
17 Compound Record in WOK
18 Typical Record in WOK
19 Reaction record in WOK
20 Ø Vast quantities of data Drug Discovery Today Ø Start with knowledge of a biological target and maybe a known protein structure Ø Multi-disciplinary teams share knowledge Ø Informatics is of strategic importance, supports decision making Ø High-throughput screening Ø Fail early : predict drug-likeness
21 Biology or Chemistry? Ø If it s green or wriggles it s biology and if it stinks it s chemistry Ø In fact now there is no clear line of demarcation between biology and chemistry- Systems Chemical biology Ø Critical areas of Systems Chemical Biology include chemical libraries with small molecules biological databases high-throughput screening computational tools
22 THOMSON REUTERS INTEGRITY
23 Alzheimer s disease-targetscape
24 Drugs and Biologics Search Results
25 Details of a drug search record
26 Additional details of the search record
27 THOMSON REUTERS CORTELLIS
28 Cortellis sub-structure search record
29 Analysis: Drug Counts
30 Analysis: Development Status
31 Analysis: Funnel View
32 In Summary Ø Structural knowledge and drug knowledge are getting tightly integrated Ø Genomics, proteomics and chem(o)informatics have increased the diffusion of IT into the pharmaceutical industry. Ø TR integrated tools speed discovery, enable development, enhance delivery Ø Provide strong potential to address the demands of dynamically changing healthcare environment
33 Questions
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