A COMBINED MODEL-BUILDING AND DISTANCE GEOMETRY APPROACH TO AUTOMATED CONFORMATIONAL-ANALYSIS AND SEARCH

被引:19
作者
LEACH, AR [1 ]
SMELLIE, AS [1 ]
机构
[1] BIOCAD CORP,MT VIEW,CA 94043
来源
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1992年 / 32卷 / 04期
关键词
D O I
10.1021/ci00008a019
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
A combined template-joining/distance geometry approach to automated conformational analysis and search is described. The method is based on a previously reported heuristic, knowledge-based system in which conformations of a molecule are constructed by joining together prestored fragments called conformational units. The program identifies the conformational units to be used in a given molecule from among those contained in a knowledge base. A difficulty with such an approach is that the knowledge base may not contain all the units needed to analyze a particular molecule. Thus in the combined algorithm, distance geometry is used to search the conformational space of those fragments that the system does not 'know' about. By this means the system is able to automatically aquire conformational knowledge. We also describe how the combined approach can be used to construct conformations of highly strained ring systems which can be problematic for template-joining algorithms.
引用
收藏
页码:379 / 385
页数:7
相关论文
共 28 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] BLANEY JM, DGEOM QCPE590 PROGR
  • [3] Crippen G. M., 1988, CHEMOMETRICS RES STU, V15
  • [4] RAPID CALCULATION OF COORDINATES FROM DISTANCE MATRICES
    CRIPPEN, GM
    [J]. JOURNAL OF COMPUTATIONAL PHYSICS, 1978, 26 (03) : 449 - 452
  • [5] STABLE CALCULATION OF COORDINATES FROM DISTANCE INFORMATION
    CRIPPEN, GM
    HAVEL, TF
    [J]. ACTA CRYSTALLOGRAPHICA SECTION A, 1978, 34 (MAR): : 282 - 284
  • [6] CRIPPEN GM, 1981, CHEMOMETRICS RES STU
  • [7] USING SHAPE COMPLEMENTARITY AS AN INITIAL SCREEN IN DESIGNING LIGANDS FOR A RECEPTOR-BINDING SITE OF KNOWN 3-DIMENSIONAL STRUCTURE
    DESJARLAIS, RL
    SHERIDAN, RP
    SEIBEL, GL
    DIXON, JS
    KUNTZ, ID
    VENKATARAGHAVAN, R
    [J]. JOURNAL OF MEDICINAL CHEMISTRY, 1988, 31 (04) : 722 - 729
  • [8] Dolata D P, 1987, J Comput Aided Mol Des, V1, P73, DOI 10.1007/BF01680558
  • [9] A NEW APPROACH TO PROBING CONFORMATIONAL SPACE WITH MOLECULAR MECHANICS - RANDOM INCREMENTAL PULSE SEARCH
    FERGUSON, DM
    RABER, DJ
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (12) : 4371 - 4378
  • [10] GROTH P, 1981, ACTA CHEM SCAND A, P117