Computer Calculation of Drug Penetration Through the Blood-Brain Barrier

被引:2
作者
Raevsky, O. A. [1 ]
Trepalin, S. V. [1 ]
Grigor'ev, V. Yu. [1 ]
Solodova, S. L. [1 ]
Yarkov, A. V. [1 ]
Raevskaya, O. E. [1 ]
机构
[1] Russian Acad Sci, Inst Physiol Act Cpds, Dept Comp Aided Mol Design, Chernogolovka 142432, Moscow Region, Russia
关键词
blood-brain barrier; H-bond; AMT-model; QSAR; HYBOT-descriptors; log BB; PREDICTION; TOXICITY;
D O I
10.1007/s11094-014-1039-1
中图分类号
R914 [药物化学];
学科分类号
100701 ;
摘要
Alocally written computer program was used to study the structure-activity relationship by analyzing a set of compounds with known blood-brain-barrier penetration values.
引用
收藏
页码:26 / 28
页数:3
相关论文
共 12 条
  • [1] A data base for partition of volatile organic compounds and drugs from blood/plasma/serum to brain, and an LFER analysis of the data
    Abraham, Michael H.
    Ibrahim, Adam
    Zhao, Yuan
    Acree, William E., Jr.
    [J]. JOURNAL OF PHARMACEUTICAL SCIENCES, 2006, 95 (10) : 2091 - 2100
  • [2] Bradbury M., 1979, CONCEPT BLOOD BRAIN
  • [3] Crivori P., 2006, MOL PHARM, V3, p33
  • [4] Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs
    Kelder, J
    Grootenhuis, PDJ
    Bayada, DM
    Delbressine, LPC
    Ploemen, JP
    [J]. PHARMACEUTICAL RESEARCH, 1999, 16 (10) : 1514 - 1519
  • [5] A recursive-partitioning model for blood-brain barrier permeation
    Mente, SR
    Lombardo, F
    [J]. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2005, 19 (07) : 465 - 481
  • [6] Pokrovskii V. M., 1997, HUMAN PHYSL TXB
  • [7] Raevskii O. A., 2012, KHIM FARM ZH, V46, P3
  • [8] Computer modeling of blood brain barrier permeability for physiologically active compounds
    Raevsky O.A.
    Solodova S.L.
    Lagunin A.A.
    Poroikov V.V.
    [J]. Biochemistry (Moscow) Supplement Series B: Biomedical Chemistry, 2013, 7 (2) : 95 - 107
  • [9] The Computer Classification Models on the Relationship between Chemical Structures of Compounds and Drugs with Their Blood Brain Barrier Penetration Ability
    Raevsky, O. A.
    Solodova, S. L.
    Raevskaya, O. E.
    Liplayskiy, Y. V.
    Mannhold, R.
    [J]. BIOCHEMISTRY MOSCOW-SUPPLEMENT SERIES B-BIOMEDICAL CHEMISTRY, 2012, 6 (01) : 31 - 38
  • [10] Prediction of Acute Rodent Toxicity on the Basis of Chemical Structure and Physicochemical Similarity
    Raevsky, O. A.
    Grigor'ev, V. Y.
    Liplavskaya, E. A.
    Worth, A. P.
    [J]. MOLECULAR INFORMATICS, 2011, 30 (2-3) : 267 - 275