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
收藏
页码：1219 / 1224
页数：6
相关论文
共 43 条
[1]   CAMBRIDGE CRYSTALLOGRAPHIC DATA CENTER - COMPUTER-BASED SEARCH, RETRIEVAL, ANALYSIS AND DISPLAY OF INFORMATION [J].
ALLEN, FH ;
BELLARD, S ;
BRICE, MD ;
CARTWRIGHT, BA ;
DOUBLEDAY, A ;
HIGGS, H ;
HUMMELINK, T ;
HUMMELINKPETERS, BG ;
KENNARD, O ;
MOTHERWELL, WDS ;
RODGERS, JR ;
WATSON, DG .
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 [J].
ANDERSON, WP ;
CUNDARI, TR ;
ZERNER, MC .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1991, 39 (01) :31-45
[3]   PROTEIN DATA BANK - COMPUTER-BASED ARCHIVAL FILE FOR MACROMOLECULAR STRUCTURES [J].
BERNSTEIN, FC ;
KOETZLE, TF ;
WILLIAMS, GJB ;
MEYER, EF ;
BRICE, MD ;
RODGERS, JR ;
KENNARD, O ;
SHIMANOUCHI, T ;
TASUMI, M .
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 [J].
BRANDL, F ;
ROHRL, M ;
ZECHMEIS.K ;
HOPPE, W .
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 [J].
BROOKS, BR ;
BRUCCOLERI, RE ;
OLAFSON, BD ;
STATES, DJ ;
SWAMINATHAN, S ;
KARPLUS, M .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (02) :187-217
[8]   COMPUTATIONAL CHALLENGES FOR MACROMOLECULAR STRUCTURE DETERMINATION BY X-RAY CRYSTALLOGRAPHY AND SOLUTION NMR-SPECTROSCOPY [J].
BRUNGER, AT ;
NILGES, M .
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 [J].
CULBERSON, JC ;
KNAPPE, P ;
ROSCH, N ;
ZERNER, MC .
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 [J].
DALBY, A ;
NOURSE, JG ;
HOUNSHELL, WD ;
GUSHURST, AKI ;
GRIER, DL ;
LELAND, BA ;
LAUFER, J .
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1992, 32 (03) :244-255
12345