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Volumn 14, Issue 3, 2000, Pages 251-264

Property distribution of drug-related chemical databases

Author keywords

'Rule of 5' test; Combinatorial chemistry; Computer chemistry; Database filtering; Drug research; Drug likeness; Hydrogen bonds; Property distribution

Indexed keywords

ALCOHOLS; BIOCHIPS; DATABASE SYSTEMS;

EID: 0034073605     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1008130001697     Document Type: Article
Times cited : (587)

References (34)
  • 8
    • 0343872630 scopus 로고    scopus 로고
    • The MDDR database is developed in cooperation with Prous Science Publishers, http://www.prous.com/index.html. Our MDDR subset contains 82903 structures
    • Available from MDL Information Systems, http://www.mdli.com/dats/pharmdb.html. The MDDR database is developed in cooperation with Prous Science Publishers, http://www.prous.com/index.html. Our MDDR subset contains 82903 structures.
  • 9
    • 0343436861 scopus 로고    scopus 로고
    • FALERT is based on Current Drug's patent coverage of therapeutic compounds
    • Available from Current Drugs, http://www.current-drugs.com/products/iddb/idpfast.html. FALERT is based on Current Drug's patent coverage of therapeutic compounds.
  • 10
    • 0343001267 scopus 로고    scopus 로고
    • Available from MDL Information Systems, http://www.mdli.com/dats/pharmdb.html.
  • 13
    • 0343436859 scopus 로고    scopus 로고
    • The ACD database is a compilation of over 250000 commercially available substances from over 500 catalogs worldwide. Our ACD subset contains 194511 structures
    • Available from MDL Information Systems, http://www.mdli.com/dats/pharmdb.html. The ACD database is a compilation of over 250000 commercially available substances from over 500 catalogs worldwide. Our ACD subset contains 194511 structures.
  • 14
    • 0003780442 scopus 로고
    • 6 Volumes, in Hansch, C. (Ed.) Pergamon Press, London
    • Comprehensive Medicinal Chemistry, 6 Volumes, in Hansch, C. (Ed.) Pergamon Press, London, 1990.
    • (1990) Comprehensive Medicinal Chemistry
  • 16
    • 0343436858 scopus 로고    scopus 로고
    • CLOGP is included in the PCMODELS 4.6 program, available from Daylight Chemical Information Systems
    • CLOGP is included in the PCMODELS 4.6 program, available from Daylight Chemical Information Systems, http://www.daylight.com/products/pcmodels.html.
  • 19
    • 0343001263 scopus 로고    scopus 로고
    • Available from Daylight Chemical Information Systems, http://www.daylight.com.
  • 21
    • 0343872625 scopus 로고    scopus 로고
    • The MDDR file was extracted using the October 1998 version of MDDR (82903 structures). MDDRF was extracted using the July 99 version of MDDR, that contained 103690 entries, of which 78772 were included in MDDRF
    • The MDDR file was extracted using the October 1998 version of MDDR (82903 structures). MDDRF was extracted using the July 99 version of MDDR, that contained 103690 entries, of which 78772 were included in MDDRF.
  • 23
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    • von Ragué Schleyer, P. (Ed.) Wiley, New York, NY
    • Downs, G.M., in von Ragué Schleyer, P. (Ed.) Encyclopedia of Computational Chemistry, Vol. 4, Wiley, New York, NY, 1998, pp. 2509-2515.
    • (1998) Encyclopedia of Computational Chemistry , vol.4 , pp. 2509-2515
    • Downs, G.M.1
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    • Nicholas Brealy Publishers, London
    • Koch, R., The 80/20 Principle, Nicholas Brealy Publishers, London, 1997.
    • (1997) The 80/20 Principle
    • Koch, R.1
  • 26
    • 0343872622 scopus 로고    scopus 로고
    • See the Biobyte webpage for a detailed analysis of the CLOGP accuracy
    • b. See the Biobyte webpage for a detailed analysis of the CLOGP accuracy, http://clogp.pomona.edu/medchem/ chem/clogp/starlist/index.html.
  • 27
    • 0031531210 scopus 로고    scopus 로고
    • Lipkowitz, K.B. and Boyd, D.B. (Eds) Wiley-VCH, New York, NY, see the reference 138 in particular
    • Oprea, T.I. and Waller, C.L., in Lipkowitz, K.B. and Boyd, D.B. (Eds) Reviews in Computational Chemistry, Vol. 11, Wiley-VCH, New York, NY, 1997, pp. 127-182, see the reference 138 in particular.
    • (1997) Reviews in Computational Chemistry , vol.11 , pp. 127-182
    • Oprea, T.I.1    Waller, C.L.2
  • 30
    • 0343872620 scopus 로고    scopus 로고
    • for instances where LogP and LogD differ significantly
    • See the ACD Labs web site, http://www.acdlabs.com/ for instances where LogP and LogD differ significantly.
  • 31
    • 0343001259 scopus 로고    scopus 로고
    • Optimization of the drug-likeness of chemical libraries
    • Schloss Rauischolshausen, March
    • Sadowski, J., Optimization of the drug-likeness of chemical libraries. International workshop on virtual screening, Schloss Rauischolshausen, March 1999.
    • (1999) International Workshop on Virtual Screening
    • Sadowski, J.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.