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Volumn 4, Issue 1, 2001, Pages 92-101

Chem-tox informatics: Data mining using a medicinal chemistry building block approach

Author keywords

Chemoinformatics; Computational toxicology; Data mining; Molecular descriptors

Indexed keywords

DATA BASE; DRUG STRUCTURE; DRUG TOXICITY; INFORMATION SCIENCE; REVIEW; STRUCTURE ACTIVITY RELATION;

EID: 0035153841     PISSN: 13676733     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Review
Times cited : (22)

References (84)
  • 9
    • 0028874573 scopus 로고
    • Strategies and recent technologies in drug discovery
    • (1995) Pharmazie , vol.50 , pp. 647-662
    • Kubinyi, H.1
  • 16
    • 0000928626 scopus 로고
    • Similarity searching in the development of new bioactive compounds: An application
    • Chemical Structures 2. Warr WA (Ed), Springer-Verlag, Berlin, Germany
    • (1993) , pp. 399-407
    • Grethe, G.1    Hounshell, W.D.2
  • 21
  • 28
    • 0000132994 scopus 로고    scopus 로고
    • Similarity searching in files of three-dimensional chemical structures-alignment of molecular electrostatic potential fields with a genetic algorithm
    • (1996) J Chem Inf Comput Sci , vol.36 , pp. 159-167
    • Wild, D.J.1    Willett, P.2
  • 33
    • 0006441894 scopus 로고    scopus 로고
    • Classification SAR program (Molecular Simulations Inc, San Diego, CA, USA) is a commercial implementation of this technique
  • 35
    • 0006439143 scopus 로고    scopus 로고
    • Molecular Design Ltd, San Leandro, CA, USA
  • 37
    • 0033602543 scopus 로고    scopus 로고
    • Diversity analysis of 14,156 molecules tested by the National Cancer Institute for anti-HIV activity using the quantitative structure-activity relational expert system MCASE
    • (1999) J Med Chem , vol.42 , pp. 992-998
    • Klopman, G.1    Tu, M.2
  • 38
    • 0028157137 scopus 로고
    • Approaches to SAR in carcinogenesis and mutagenesis. Prediction of carcinogenicity/mutagenicity using MULTI-CASE
    • (1994) Mutat Res , vol.305 , pp. 33-46
    • Klopman, G.1    Rosenkranz, H.S.2
  • 43
    • 0006402266 scopus 로고    scopus 로고
    • Software for generating molecular fingerprints is available from Daylight Chemical Information Systems Mission Viejo, CA, USA and Tripos Inc (St Louis, MO, USA)
  • 45
    • 0006441339 scopus 로고    scopus 로고
    • Comprehensive Medicinal Chemistry and the MACCS-II Drug Data Report are available from Molecular Design Ltd
  • 54
    • 0002650399 scopus 로고    scopus 로고
    • A hierarchical approach to the development of QSAR models using topological, geometrical and quantum chemical parameters
    • Topological Indices and Related Descriptors in QSAR and QSPR. Devillers J, Balaban AT (Eds), Gordon & Breach, Reading, UK
    • (1999) , pp. 675-696
    • Basak, S.C.1    Gute, B.D.2    Grunwald, G.D.3
  • 64
    • 0006401374 scopus 로고    scopus 로고
    • The World Drug Index is available from Derwent Information Ltd, London, UK
  • 69
    • 0028057431 scopus 로고
    • Application of SAR methods to non-congeneric databases associated with carcinogenicity and mutagenicity: Issues and approaches
    • (1994) Mutat Res , vol.306 , pp. 73-97
    • Richard, A.M.1
  • 70
    • 0032565550 scopus 로고    scopus 로고
    • Structure-based methods for predicting mutagenicity and carcinogenicity: Are we there yet?
    • (1998) Mutat Res , vol.400 , pp. 493-507
    • Richard, A.M.1
  • 75
    • 0030755884 scopus 로고    scopus 로고
    • The first US National Toxicology Program exercise on the prediction of rodent carcinogenicity: Definitive results
    • (1997) Mutat Res , vol.387 , pp. 35-45
    • Benigni, R.1
  • 77
    • 0006441219 scopus 로고    scopus 로고
    • QSTR applications in acute, chronic, and developmental toxicity, and carcinogenicity
    • Advances in Molecular Toxicology. Reiss C, Parvez S, Labbe G, Parvez H (Eds), VSP, Zeist, The Netherlands
    • (1998) , pp. 141-164
    • Enslein, K.1
  • 81
    • 0006484277 scopus 로고    scopus 로고
    • The ToxSYS™ and QSARIS™ programs are available from SciVision (Burlington, MA, USA)
  • 83
    • 0032748568 scopus 로고    scopus 로고
    • The discovery-development interface has become the new interfacial phenomenon
    • (1999) Drug Disc Today , vol.4 , pp. 535-536
    • Johnson, D.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.