Various Sorta Molecular Descriptors

Quantitative studies on structure-activity and structure-property relationships are powerful tools in directed drug research. In recent years, various strategies have been developed to characterize and classify structural patterns by means of molecular descriptors. It has become possible not only to assess diversities or similarities of structure databases, but molecular descriptors also facilitate the identification of potential bioactive molecules from the rapidly increasing number of compound libraries. They even allow for a controlled de-novo design of new lead structures.</>

——Roberto Todeschini, Milano Chemometrics, Univ.Milano-Bicocca, Italy
——Viviana Consonni, Milano Chemometrics, Univ. Milano-Bicocca,Italy
—WILEY-VCH
—ISBN: 3-52-29913-0, 668 pages, 2000

  1. 分子描述符(molecular descriptor)
    http://www.moleculardescriptors.eu/介绍分子描述符的网站比较全面
    have some books about molecular descriptor and online softwares,just like corina, cdk….
  2. ADAPT
    http://research.chem.psu.edu/pcjgroup/adapt.html
    描述符数量: 260+
    描述符类型: 拓扑、几何、电子、物化
    运行系统: Unix/Linux
    发行方: Jurs Research Group
    Fortran语言开发,在Unix下运行,使用不便。
  3. ADMET Predictor
    http://www.simulations-plus.com/
    描述符数量: 297 (266 2D and 31 3D)
    描述符类型:constitutional, functional group counts, topological,E-state, Moriguchi descriptors, Meylan flags, molecular patterns,electronic properties, 3D descriptors, hydrogen bonding, acid-baseionization, empirical estimates of quantum descriptors .
    运行系统: Windows
    发行方: Simulations Plus
    商用软件
  4. ADRIANA.Code
    http://www.molecular-networks.com/software/adrianacode/index.html
    描述符数量: 1244 (with default settings)
    描述符类型:global physicochemical descriptors, atom property-weighted2D- and 3D-autocorrelations and RDF, surface property-weightedautocorrelations.
    运行系统: Linux/Windows
    发行方:Molecular Networks
    可试用,图形界面
  5. ALMOND
    http://www.moldiscovery.com/soft_almond.php
    Type of descriptors: GRIND
    O.S.: Unix/Linux/SGI/Windows
    Released by: Molecular Discovery
    特有的GRIND描述符,可以下载。
  6. CODESSA
    http://www.codessa-pro.com/
    描述符数量: about 1500
    描述符类型: constitutional, topological, geometrical, charge-related,semi-empirical, thermodynamical
    运行系统: Windows
    发行方:Codessa Pro
    商用软件
  7. DRAGON
    http://www.talete.mi.it/

    描述符数量: 3224
    描述符类型: constitutional, topological, 2D-autocorrelations,geometrical, WHIM, GETAWAY, RDF, functional groups, properties, 2Dbinary and 2D frequency fingerprints, etc.
    运行系统: Windows/Unix/Linux
    发行方:TALETE
    商用软件,可试用。
  8. E-Dragon at VCCLAB
    http://www.vcclab.org/lab/edragon/
    描述符数量:1600+
    DRAGON的远程在线版本。
  9. Estimation Program Interface (EPI) Suite
    http://www.epa.gov/oppt/exposure/pubs/episuite.htm
    一个免费的集成包
  10. GRID
    http://www.moldiscovery.com/soft_grid.php
    Type of descriptors: molecular interaction fields
    O.S.: Unix/Windows
    Released by: Molecular Discovery
    有文献发表,可下载。
  11. JOELib
    描述符数量:over 40
    描述符类型: counting, topological, geometrical, properties, etc.
    运行系统:Windows/Unix/Linux
    发行方:University of Tübingen
    Java开发
  12. MOE
    http://www.chemcomp.com/
    描述符数量:over 300
    描述符类型: topological, physical properties, structural keys,etc.
    运行系统: Windows/Linux/SGI/MAC/Sun
    发行方: Chemical Computing Grou
    商用软件
  13. MOLCONN-Z
    http://www.edusoft-lc.com/molconn/
    描述符数量:over 40
    描述符类型: topological
    运行系统: Windows/Unix/Linux/MAC
    发行方: eduSoft
    商用软件,可以试用
  14. MOLE db – Molecular Descriptors Data Base
    http://michem.disat.unimib.it/mole_db/
    一个免费的描述符在线数据库。有234773个分子的1124项描述符。
  15. MOLGEN-QSPR
    http://www.mathe2.uni-bayreuth.de/molgenqspr/index.html描述符数量: 707
    描述符类型: constitutional, topological, geometrical, etc.
    运行系统: Unix/Linux/Sun
    发行方: University of Bayreuth
    商用软件,有演示版
  16. PowerMV
    http://www.niss.org/PowerMV/
    描述符数量:over 1000
    描述符类型: constitutional, atom pairs, fingerprints, BCUT, etc.
    运行系统:Windows
    发行方:National Institute of Statistical Sciences
    可免费使用
  17. PreADMET(v2.0)
    http://preadmet.bmdrc.org/
    描述符数量:1081
    描述符类型:constitutional, topological, geometrical, physicochemical,etc.
    运行系统: Windows
    发行方:PreADMET
    有web-based和商用两个版本。
  18. Sarchitect
    http://www.strandls.com/sarchitect/index.html
    描述符数量:1084
    描述符类型:constitutional, 2D and 3D descriptors
    运行系统:Windows or Linux
    发行方:Strand Life Sciences
    商用软件,有评价版
  19. WebME Molecule Editor
    http://www.molinspiration.com/docu/webme/index.html
    在线的分子编辑器,可以查看编辑分子的描述符及3D结构