NATIONAL-CANCER-INSTITUTE DRUG INFORMATION-SYSTEM 3D DATABASE

被引：123

作者：

MILNE, GWA ^{[1
]}

NICKLAUS, MC ^{[1
]}

DRISCOLL, JS ^{[1
]}

WANG, SM ^{[1
]}

ZAHAREVITZ, D ^{[1
]}

机构：

[1] NCI,DIV CANC TREATMENT,MED CHEM LAB,BETHESDA,MD 20892

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1994年 / 34卷 / 05期

关键词：

D O I：

10.1021/ci00021a032

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A searchable database of three-dimensional structures has been developed from the chemistry database of the NCI Drug Information System (DIS), a file of about 450 000 primarily organic compounds which have been tested by NCI for anticancer activity. The DIS database is very similar in size and content to the proprietary databases used in the pharmaceutical industry; its development began in the 1950s; and this history led to a number of problems in the generation of 3D structures.

引用

页码：1219 / 1224

页数：6

共 43 条

[1] CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTER - COMPUTER-BASED SEARCH, RETRIEVAL, ANALYSIS AND DISPLAY OF INFORMATION
ALLEN, FH
BELLARD, S
BRICE, MD
CARTWRIGHT, BA
DOUBLEDAY, A
HIGGS, H
HUMMELINK, T
HUMMELINKPETERS, BG
KENNARD, O
MOTHERWELL, WDS
RODGERS, JR
WATSON, DG
[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1979, 35 (OCT): : 2331 - 2339
[2] AN INTERMEDIATE NEGLECT OF DIFFERENTIAL-OVERLAP MODEL FOR 2ND-ROW TRANSITION-METAL SPECIES
ANDERSON, WP
CUNDARI, TR
ZERNER, MC
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1991, 39 (01) : 31 - 45
[3] PROTEIN DATA BANK - COMPUTER-BASED ARCHIVAL FILE FOR MACROMOLECULAR STRUCTURES
BERNSTEIN, FC
KOETZLE, TF
WILLIAMS, GJB
MEYER, EF
BRICE, MD
RODGERS, JR
KENNARD, O
SHIMANOUCHI, T
TASUMI, M
[J]. JOURNAL OF MOLECULAR BIOLOGY, 1977, 112 (03) : 535 - 542
[4] BLUMBERG PM, 1988, CANCER RES, V48, P1
[5] X-RAY STRUCTURE ANALYSIS OF NEOPHORBOL, C31H3509BR, AND PHORBOL, C20H2806
BRANDL, F
ROHRL, M
ZECHMEIS.K
HOPPE, W
[J]. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY, 1971, B 27 (SEP15): : 1718 - &
[6] BRINT AT, 1987, J MOL GRAPHICS, V5, P49
[7] CHARMM - A PROGRAM FOR MACROMOLECULAR ENERGY, MINIMIZATION, AND DYNAMICS CALCULATIONS
BROOKS, BR
BRUCCOLERI, RE
OLAFSON, BD
STATES, DJ
SWAMINATHAN, S
KARPLUS, M
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (02) : 187 - 217
[8] COMPUTATIONAL CHALLENGES FOR MACROMOLECULAR STRUCTURE DETERMINATION BY X-RAY CRYSTALLOGRAPHY AND SOLUTION NMR-SPECTROSCOPY
BRUNGER, AT
NILGES, M
[J]. QUARTERLY REVIEWS OF BIOPHYSICS, 1993, 26 (01) : 49 - 125
[9] AN INTERMEDIATE NEGLECT OF DIFFERENTIAL-OVERLAP (INDO) TECHNIQUE FOR LANTHANIDE COMPLEXES - STUDIES ON LANTHANIDE HALIDES
CULBERSON, JC
KNAPPE, P
ROSCH, N
ZERNER, MC
[J]. THEORETICA CHIMICA ACTA, 1987, 71 (01): : 21 - 39
[10] DESCRIPTION OF SEVERAL CHEMICAL-STRUCTURE FILE FORMATS USED BY COMPUTER-PROGRAMS DEVELOPED AT MOLECULAR DESIGN LIMITED
DALBY, A
NOURSE, JG
HOUNSHELL, WD
GUSHURST, AKI
GRIER, DL
LELAND, BA
LAUFER, J
[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1992, 32 (03): : 244 - 255

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