MOLecular structure GENeration with MOLGEN, new features and future developments

被引：35
作者：
Benecke, C
Gruner, T
Kerber, A
Laue, R
Wieland, T
机构：
[1] Lehrstuhl II für Mathematik, Universität Bayreuth
来源：
FRESENIUS JOURNAL OF ANALYTICAL CHEMISTRY | 1997年 / 359卷 / 01期
关键词：
D O I：
10.1007/s002160050530
中图分类号：
O65 [分析化学];
学科分类号：
070302 ; 081704 ;
摘要：
MOLGEN is a computer program system which is designed for generating molecular graphs fast, redundancy free and exhaustively. In the present paper we describe its basic features, new features of the current release MOLGEN 3.5, and future developments which provide considerable improvements and extensions.
引用
收藏
页码：23 / 32
页数：10
相关论文
共 55 条
[11]   INFORMATION-THEORY, DISTANCE MATRIX, AND MOLECULAR BRANCHING [J].
BONCHEV, D ;
TRINAJSTIC, N .
JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (10) :4517-4533
[12]  
BONCHEV D, 1983, INFORMATION THEORETI
[13]   NEW PROMISE IN COMBINATORIAL CHEMISTRY - SYNTHESIS, CHARACTERIZATION, AND SCREENING OF SMALL-MOLECULE LIBRARIES IN SOLUTION [J].
CARELL, T ;
WINTNER, EA ;
SUTHERLAND, AJ ;
REBEK, J ;
DUNAYEVSKIY, YM ;
VOUROS, P .
CHEMISTRY & BIOLOGY, 1995, 2 (03) :171-183
[14]   COMPARATIVE MOLECULAR-FIELD ANALYSIS (COMFA) .1. EFFECT OF SHAPE ON BINDING OF STEROIDS TO CARRIER PROTEINS [J].
CRAMER, RD ;
PATTERSON, DE ;
BUNCE, JD .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1988, 110 (18) :5959-5967
[15]  
CRIPPEN GM, 1981, DISTANCE GEOMETRY CO
[16]   A QSAR INVESTIGATION OF THE ROLE OF HYDROPHOBICITY IN REGULATING MUTAGENICITY IN THE AMES TEST .1. MUTAGENICITY OF AROMATIC AND HETEROAROMATIC AMINES IN SALMONELLA-TYPHIMURIUM TA98 AND TA100 [J].
DEBNATH, AK ;
DEBNATH, G ;
SHUSTERMAN, AJ ;
HANSCH, C .
ENVIRONMENTAL AND MOLECULAR MUTAGENESIS, 1992, 19 (01) :37-52
[17]  
Dugundji J., Computers in Chemistry, P19, DOI [DOI 10.1007/BFB0051317, 10.1007/BFb0051317]
[18]   ALGORITHM-97 - SHORTEST PATH [J].
FLOYD, RW .
COMMUNICATIONS OF THE ACM, 1962, 5 (06) :345-345
[19]   APPLICATIONS OF COMBINATORIAL TECHNOLOGIES TO DRUG DISCOVERY .1. BACKGROUND AND PEPTIDE COMBINATORIAL LIBRARIES [J].
GALLOP, MA ;
BARRETT, RW ;
DOWER, WJ ;
FODOR, SPA ;
GORDON, EM .
JOURNAL OF MEDICINAL CHEMISTRY, 1994, 37 (09) :1233-1251
[20]   APPLICATIONS OF COMBINATORIAL TECHNOLOGIES TO DRUG DISCOVERY .2. COMBINATORIAL ORGANIC-SYNTHESIS, LIBRARY SCREENING STRATEGIES, AND FUTURE-DIRECTIONS [J].
GORDON, EM ;
BARRETT, RW ;
DOWER, WJ ;
FODOR, SPA ;
GALLOP, MA .
JOURNAL OF MEDICINAL CHEMISTRY, 1994, 37 (10) :1385-1401
123456