Retrieval of Medicinal Chemical Information

INDEX

Downloaded by 80.82.77.83 on January 4, 2018 | http://pubs.acs.org Publication Date: December 14, 1978 | doi: 10.1021/bk-1978-0084.ix001

A

AA (augmented atom) Abbott Automated Biological and Chemical Data System (ABCD) ABCD (Abbott Automated Biological and Chemical Data System) Accession index file ACCIS (see Agricultural Chemicals Computerized Information System ) Agricultural Chemicals Computerized Information System (ACCIS) ... design criteria flow of information into report, typical search capabilities system organization Agricultural research Algorithmic Structure Display ( ASD ) Antitumor activity of a compound .... ASD (Algorithmic Structure Display) Atoms nature of attachment between relationships among the special types of special Augmented atom ( AA ) Author index Automated data entry Automation of data processing data recording information transfer test-data transmission from pro ducer to computer master file ..

209 20 20 182

168 168 170 171 172 169 20 217 218 217 192 187 187 209 14 23 29 29 31

Biological (continued) data (continued) Processing System (BDPS) 203 principal files of 204 retrieval system for drug devel opment, integrated chemi cal and 181 sheet 87,88 system 86 information system at the Upjohn Company, on-line chemical and 107 search (es) 174 combinations, uses of chemical and 179 integrated system for conducting chemical and 168 system 174 systems, interlink between chemi cal and 218 Biology file 134 retrieval subsystem 184,191 subsystem 195 search 197 Blinking-arrow option 116 molecule development by 117 BN (sample number) 184 Bond-character modification 112 Bond, unspecified 187 Boolean expression 214 logic 176 operators 191

20 C

Β Basel Information Center for Chemistry 217 Batch mode 174 Batch system, card-oriented 176 BDPS {see Biological Data Processing System) Biodata systems structure 85 Biological and chemical data files interaction 103 and chemical data interaction 105 data 5,85 integration of 128 at Merck & Co., Inc., use of 85

Candidate-selection process 128,129 Card-oriented batch system 176 CAS ( see Chemical Abstracts Service ) Cc (chain carbons) 187 Chain carbons (Cc) 187 Chain growth for a molecule 116 Chemdata enhancements 100 searches' statistics during 1977 104 systems at MSDRL 95 Chemical(s) Abstracts Service (CAS) 132 files 134 at WL/PD 136

223 Howe et al.; Retrieval of Medicinal Chemical Information ACS Symposium Series; American Chemical Society: Washington, DC, 1978.


224

RETRIEVAL

Chemical ( s ) ( continued ) Abstracts Service (continued) future developments at 141 Registry files 136 III Integrated Information System Warner-Lambert/ Parke-Davis132 Number 58,147 System 132 III System, NCI version of 203 SUBSS 176 system flow 178 having an aromatic ring, NIOSH TTECS data base for 158 and biological data retrieval system for drug development, integrated 181 inforamtion system at the Upjohn Company, on-line 107 search combinations, uses of 179 searches, integrated system for conducting 168 systems, interlink between 218 data 5, 95 files 93 interaction, biological and 103 interaction, biological and 105 at Merck & Co., Inc., use of 85 system 86 descriptors 58 dictionary file on-line (CHEMLINE) 58,59 abbreviations 60 -RTECS substructure search 68, 71 for chlorinated dibenzodioxins 68 substructure search (es) 65 approach 66 - T O X L I N E search 63, 64 unit record 59 and drug accessioning and screening activities, interaction of DTFs 202 Information Data Systems (CIDS) 150 key(s) 150,153 search for all cyclohexyl (SCH49) morpholine (SCN35) compounds 154 structure keys, Edgewood 147 Informational Retrieval System (CIRS) 198 applications of 198 WRAIR 181 Information System (CIS) 144,145,200 with accessioning and screening, interaction of 201 areas of 144 data bases being added to 148

O F MEDICINAL

CHEMICAL

INFORMATION

Chemical(s) (continued) Information System ( continued ) drug research and development 200 evolution of 200 medicinal 1 NIH/EPA 144 Unified data base (UDB) 144,146 Name File 97, 99 retrieval subsystem 182, 185 sample inventory system 100 structure hyperspace 54 Information System (CSIS) 95, 144 search commands 102 system 97, 99 record 97,98 search key to biological information 58 searching 107,108 system 108 substructure searching 107, 108 subsystem 185, 193 search 197 Chemistry, Basel Information Center for 217 CHEMLINE (see CHEMical dictionary file on-LINE ) Chemsearch index file 211 Chlorinated dibenzodioxins, CHEMLINE-RTECS substructure search for 68 CIDS (see Chemical Information Data Systems ) CIRS (see Chemical Information Retrieval System ) CIS (see Chemical Information System ) Clustering in free-text data bases 39 Code sheet 22 Code word index 14 Columns, free-form 87 COM (Computer Output Microfilm) 90, 92 Compatibility with existing computer systems 24 Complete Structure Search (IDENT) Identity 161 Complications, additional 90 Compound antitumor activity of a 218 registry and search system 118 repository record 97, 101 Computer files, combining of different 138 graphics system 176 masterfile,automation of test-data transmission from producer to 20 master file, data conversion from producer to 28

Howe et al.; Retrieval of Medicinal Chemical Information ACS Symposium Series; American Chemical Society: Washington, DC, 1978.

225


INDEX

Computer (continued) output microfilm (COM) 90,92 storage, outline of data record for . 86 system, stand-alone 109 systems, compatibility with existing 24 Connection tables 184,186 Control options 113 Cost-effective testing programs 90 Cross indexing 182 Cross-reference file, NSC 203 CSIS (see Chemical Substance Information System) Cumulative distributions 48 with normal frequency distribution 49 Cumulative frequency distributions .. 49 Cuts 53 Cyclohexyl (SCN49) morpholine (SCN35) compounds, CIDS key search for all 154

Data (continued) file(s) (continued) interaction, biological and chemical 103 medical use 40 function requirements, medicinal chemistry 3 independence 123 information system, automated diuretic 33 integration of biological 128 interaction, biological and chemical 105 management/distribution 7 at Merck & Co., Inc., use of chemical and biological 85 multiple-use table summary 43 nonstructural 123 pharmacology 31 quality of 3 record for computer storage, outline D of 86 retrieval system for drug developData ment, integrated chemical analyzer 93, 94 and biological 181 base(s) secondary 8 being added to the CIS 148 sheet, biological 87,88 for chemicals having an aromatic standardization, purpose of 32 ring, NIOSH TTECS 158 substructure 123 clustering free-text 39 systems, outline of chemical and fragments 136 biological 86 GDS ( graphical data structure ) .. 136 types required for medicinal IMS 175 chemistry 6 INQUIRE (Infodata Systems use-oriented 44 Inc.) 10,133 29 management system 10,133 DEC-System 10, R & D 208 system 136 Declassification decision 58 interfaces, SANSS164 Descriptors, chemical 53 names 136 Descriptors (use types) PRODBIB 10 Developmental Therapeutics Program (DTP) 200 content 13 chemical and drug accessioning and structure 108 screening activities, interaction substance 136 of 202 text 53 Name Index 216 transaction file 100 NCFs 200 utilization of 19 selected system outputs 206 biological 5, 85 chemical 5 DISPLAY command 122 conversion 27 options 149 from producer to computer structure 122 master file 28 46 diuretic 31 Distribution table 31 entry 19 Diuretic data file 34 automated 23 information system, automated 33 manual 20 file 134 system, Entrex 137 Document 45 terminal 109,110 Dominant use pairs exact-structure 123 DR & D CIS (see Drug Research and Development Chemical Informafile(s) tion System) chemical 93 116 diuretic 34 DRAW option


RETRIEVAL


226

Drug accessioning and screening activi ties, interaction of DTP's chemical and 202 development integrated chemical and biologi cal data retrieval system for 181 process 2 functions 3 hypothetical 4 information needs related to the 3 name with field value condition 16 name plus key word 15 record sheets 30 research and development Chemical Information System (DR & D CIS) 200,201 design constraints of 201 evolution of 200 files, growth rate of 206 files, size of 206 hardware 215 as nodes in an interconnected network 207 software 215 system as a network of processors 205 DTP ( see Developmental Thera peutics Program ) Ε

Edgewood CIDS structure keys 147 E L E (element keys) 211 Element keys (ELE) 211 Ε MF (extended molecular formula) 211,214 Encoding searches problems 176 End-user orientation 8 Environmental Protection Agency (EPA) 144 Toxic Substances Control Act (TSCA) Inventory Candidate List 58 EPA (see Environmental Protection Agency ) Error checks 35 Exact-structure data 123 Expert language 121 Extended molecular formula (EMF) 211,214 F

Field value condition, drug name with Fields definition table File(s) 1 chemical name

16 12 123 97

O F MEDICINAL

CHEMICAL

INFORMATION

File(s) (continued) miscellaneous 91 protocol 87 structure 203 Flexibility 24 FLIP option 113 Format, SS minicomputer storage 127 Format, transaction file record 101 FPROBE (Fragment Search) 158,162 Fragment -based systems 108 -coded search system 108 data base 136 relationships 191 search (FPROBE) 158,162 Fragmented compounds 119 Free -form columns 87 -form parameters 91 -text data bases, clustering in 39 Frequency distribution 46 cumulative 49 functions, nature of token 48 values 51 sort for uses per compound 47 FSS (Full-Structure Search) 212 Full-Structure Search (FSS) 212 G GDS ( graphical data structure ) data base Geneva system of nomenclature GET GLP ( good laboratory practice ) guidelines Good laboratory practice (GLP) guidelines Graphical data structure (GDS) data base entry system display structure input

136 39 212 24 24 136 112 Ill

H Hardware 25, 109 configuration 137 DR & D CIS 215 portability 23 Herbicide current awareness report .. 171 High mean uses per compounds 53 Hyperspace, chemical structure 54 I IDENT (Identity) Complete Struc ture Search Image Systems, Inc


161 133

227


INDEX

IMS data base 175 IND, Investigation New Drug application 2 Infodata Systems Inc. data base management system (INQUIRE) 10,133,136 file(s) 133 format 135 Information into ACCIS, flow of 170 future trends in medicinal chemical 8 groups, in-house 8 needs related to the drug develop ment process 3 retrieval, purpose of medicinal chemical 3 system(s) automated diuretic data 33 Chemical Structure (CSIS) 95 medicinal chemical 1 at the Upjohn Comany, on-line chemical and biological 107 Warner-Lambert/Parke-DavisCAS Registry III Integrated 132 transfer, automation of 31 Index author 14 code word 14 (DTP) name 216 file accession 182 Chemsearch 211 screen 183 Merck 39 name 216 policy 11 In-house information groups 8 INQUIRE (see Infodata Systems Inc. data base management system) INQUIRY execution 214 other features of 215 subsystem 205,208,209 three main modes of 212 Integrated chemical and biological data re trieval system for drug development 181 Information System, WarnerLambert/Parke-Davis-CAS Registry III 132 system for conducting chemical and biological searches 168 Integration 8 INTER command 162 Interaction of the CIS with accessioning and screening 201

Interaction ( continued ) of the DRD CIS system with other data bases 216 of DTP's chemical and drug acces sioning and screening activities 202 Interagency Regulatory Liaison Group (IRLG) 147 Internal structure representation Ill Inventory retrieval subsystem 185,191 subsystem 195 search 197 system, chemical sample 100 system, net 104 Investigation new drug application (IND) 2 IRLG (Interagency Regulatory Liaison Group) 147 v

J Journeys

208 Κ

Key -to-disk entries word drug name plus list prefixed

134 15 19 14

L L-number Lab I.D. (laboratory identification number) Laboratory identification number (Lab I.D.) Language expert novice user Lead structure types Listings Literature searching "Locator" designation Log-normal distribution Low mean uses per compound LSD, nomenclature search for

85 184 184 121 121 121 2 17 216 58 48, 53 53 152

M

MALIMET terms Management/distribution data Manual data entry ... Master file, data conversion from producer to computer Mean uses per compound high and low v


15 7 20 28 53 53

RETRIEVAL


228

Medical use data file 40 Medical uses in the Merck Index, qualifiers given to 41 Medicinal chemical information current status 5 future trends 8 organization status 5 retrieval 1 purpose of 3 systems 1 Medicinal chemistry 1 data function requirements 3 data types required for 6 major data types required for 5 Merck & Co., Inc., use of chemical and biological data at 85 Index 39 qualifiers given to medical uses in 41 Sharp and Dohme Research labora tories (MSDRL) 85 Chemdata Systems at 95 MF (see Molecular Formula Search) Minicomputer, SS 126 storage format 127 M ISC (miscellaneous keys) 211 Miscellaneous keys (MISC) 211 Modular search system 173 Modules, functions of 32 Molecular formula, extended (EMF) 211 Formula Search (MF) 155,156 for compounds with 1-4 chlorine atoms 157 Weight Search (MW) 155 Molecule, chain growth for a 116 Molecule development by blinkingarrow option 117 MOVE option 115 MSDRL (see Merck Sharp and Dohme Research Laboratories) Multifile option 136 Multiple-use table summary data 43 MW (Molecular Weight Search) 155 Ν

Name index (DPT) Names data base National Cancer Institute (NCI) Developmental Therapeutics Program version of the CAS Registry III System National Library of Medicine ( N L M ) NCI ( see National Cancer Institute ) NDA (new drug application) Net inventory system

216 136 200 200 203 58 3 103 104

O F MEDICINAL

CHEMICAL

INFORMATION

New drug application (NDA) 3 NI Η/EPA Chemical Information System 144 NIOSH RTECS file 158 NIOSH TTECS data base for chemi cals having an aromatic ring 158 NLM (National Library of Medi cine) 58 Nomenclature Geneva system of 39 Search (NPROBE) 149,151 for LSD 152 Nonstructural data 123 Normal frequency distribution, cumu lative distributions with 49 Novice language 121 NPROBE (see Nomenclature Search) NSC assignment 208 processor work stations 208 cross-reference file 203 decision 208 NUC (nucleus keys) 209 Nucleosides, example of the prestored component pieces of an SSS query for 213 Nucleus keys (NUC) 209 Ο

Occurrences, use tokens 53 OLSIS (On-Line Structure Input System) 215 On-line chemical and biological informa tion system at the Upjohn Company 107 chemical dictionaryfile(see CHEMical dictionary file on-LINE) CHEMLINE retrieval of TOXLINE 62 Structure Input System (OLSIS) .. 215 substructure search 194 system searches 193 Operators, Boolean 191 Operation programs 90 for particular searches 91 OUTPUT 215 option 116 Overlap Detection System 216 Ρ Paper copy shipment Parke-Davis Research Laboratories Warner-Lambert (WL/PD) CAS Registry III Integrated Information System


21 132 132 132


INDEX

229

Pharmacology data 31 PLOT command 123 PLOT structure Format 4 123 Potential benefits 23 Prefixed key words 14 Preselection subsystem 217 Prestored component pieces of an SSS query for nucleosides, example of the 213 Primary software 24 Processor(s) 205 work stations, NSC assignment 208 PRODBIB data base 10 content 13 PRODBIB file, organization of 11 Product information from the published literature, retrieval of 10 Product papers 10 Properties file 133 Protocol file 87 term index to the 87

Retrieval capabilities, substructure 97, 98 criteria 185 options 149 subsystem biology 184,191 chemical 185 inventory 185,191 Ring(s) carbons (Rc) 187 keys (RIN) 211 -linking operation 115, 117 option 113, 114 Search (RPROBE) 158-160 System keys 209 RPROBE (RING Search) 158-160 RSI (RSIZE) key 211 RSIZE (RSI) key 211 RTECS (see Registry of Toxic Effects Chemical Substances) 63 S

Q

Sample number (BN) Qualifiers 54 SANSS (see Structure and Nomengiven to medical uses in the Merck clature Search System) Index 41 Screen index file subsets of use tokens 55 Screening Query (ies) 186 activities, interaction of DTP's chemical and drug accessioning atoms 186 and definition 212 data, review of facility 121 Information Center organization 214 interaction of the CIS with structure 186, 188 accessioning and laboratories R monitoring of Rc ( ring carbons ) 187 Search (es) R & D DEC-System 10 29 biological DRBMS (relational data base manbiology subsystem agement system) 123 capabilities, ACCIS Record(s) chemistry subsystem acquisition 87 command ( s ) compound repository 101 CSIS format, transaction file 101 compounds sheets, drug 30 where structure > F l Registry where structure > F2 facility 118 where structure = SI components 119 elements function 118 file organization Number, CAS 147 full-structure (FSS) of Toxic Effects of Chemical inventory subsystem Substances (RTECS) 63 keys, development of file assessment 71 on-line substructure Relational data base management on-line system system (RDBMS) 123 operation programs for particular Report generation 136 parameters Report generator 197 products, typical results file Research proposals, analysis of 198


184 183

202 198 169 201 203 198 174 197 172 197 122 102 122 122 121 123 211 212 197 209 194 193 91 98 19 121


230

RETRIEVAL

Search ( es ) ( continued ) strategies 89,196 substructure 198 of CA 217 subsystem 123 system biological 174 fragment-coded 108 modular 173 three-phase 124 on Topology (SRT) 217 types 90,91 Searching chemical structure 107,108 chemical substructure 107, 108 the file 211 literature 217 procedures 193 substructure (SS) 124 Secondary data 8 software 25 sort parameter 46 Security, system 137 Software DR & D CIS 215 function of 125 primary 24 secondary 25 Special atoms, relationships among 187 atoms, types of 187 structure feature identification (SSFID) processor 217 Specificity 50 SRT (Search on Topology) 217 SS (see substructure search) SSFID (special structure feature identification) processor 217 Stand-alone computer system 109 Structural diagrams for retrieved substances 69 Structure data base 108 -drawing operation 113 entry system 108, 109 generated from SANSS structure generation commands 165 input, graphical Ill keys, Edgewood CIDS 147 and nomenclature search system (SANSS) 144,145,147 data base interfaces 164 structure generation commands, structure generated from 165 representation, internal Ill search (IDENT), complete 161 table 126

O F MEDICINAL

CHEMICAL

INFORMATION

SUBSS (see substructure search system ) Substance data base 136 Substructure data 123 retrieval capabilities 97, 98 search (es) (SS) 124,198,212 of CA 217 C H E M LI NE 65 approach 66 -RTECS 68, 71 minicomputer 126 storage format 127 on-line 194 query for nucleosides, example of prestored component pieces 213 subsystem 123 System (SUBSS) 161, 176 CAS 176 flow 177 general component configura tion of 125 table 126 System configuration 24 design criteria 23 operation 25, 26 organization, ACCIS 169 security 137 support 24 Τ

Term index to protocol file 87 Test-data transmission from producer to computer master file, automa tion of 20 Testing programs, cost-effective 90 Text data bases 53 Token distribution functions 46 Token frequency distribution func tions, nature of 48 TOXicology information on-LINE (TOXLINE) 62 on-line retrieval of 62 -TOXBACK 62 TOXLINE (see TOXicology infor mation on-LINE) Three-phase search 124 TRAC 208 Transaction file 97,100,133 data base 100 record format 101 Transaction inventory 100 (TSCA) Inventory Candidate List, Environmental Protection Agency's Toxic Substance Control Act 58 Type distribution functions 46


231


INDEX

User acceptance 24 υ User language 121 U-number Ill UDB (Unified data base), CIS 144,146 Unified data base (UDB), CIS 144,146 V Unspecified bond 187 Varian V74 137,140 Upjohn Company, on-line chemical and biological information system at 107 W Use(s) Walter Reed Army Institute of combinations 42 Research (WRAIR) 181 per compound, frequency sort for .. 47 Chemical Information Retrieval -compound parameter 42 System (CIRS) 181 correlations 54 subsystems 181 data file, medical 40 distribution file 46, 47 Warner-Lambert/Parke-Davis (WL/PD) 132 frequencies 53 CAS files at 136 -oriented data 44 CAS Registry III Integrated pairs 44 Information System 132 dominant 45 system design 133 having significant specificity parameter 52 WL/PD (see Warner-Lambert/ Parke-Davis ) token 40 46 occurrences 53 Word distribution table 205 qualifier subsets of 55 Work stations NSC assignment processor 208 type(s) 40,42 classes of 46 WRAIR (see Walter Reed Army Institute of Research) descriptors 53


Retrieval of Medicinal Chemical Information

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