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  • 1
    Electronic Resource
    Electronic Resource
    An algorithm for the multiple common subgraph problem (1992)
    s.l. : American Chemical Society
    Journal of chemical information and modeling 32 (1992), S. 680-685 
    Details
    ISSN: 1520-5142
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ci00010a015
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Polar Molecular Surface as a Dominating Determinant for Oral Absorption and Brain Penetration of Drugs (1999)
    Springer
    Pharmaceutical research 16 (1999), S. 1514-1519 
    Details
    ISSN: 1573-904X
    Keywords: polar molecular surface area ; oral absorption ; brain penetration
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Purpose. To study oral absorption and brain penetration as a function of polar molecular surface area. Methods. Measured brain penetration data of 45 drug molecules were investigated. The dynamic polar surface areas were calculated and correlated with the brain penetration data. Also the static polar surface areas of 776 orally administered CNS drugs that have reached at least Phase II efficacy studies were calculated. The same was done for a series of 1590 orally administered non-CNS drugs that have reached at least Phase II efficacy studies. Results. A linear relationship between brain penetration and dynamic polar surface area (Å2) was found (n = 45, R = 0.917, F1,43 = 229). Brain penetration decreases with increasing polar surface area. A clear difference between the distribution of the polar surface area of the 776 CNS and 1590 non-CNS drugs was found. It was deduced that orally active drugs that are transported passively by the transcellular route should not exceed a polar surface area of about 120 Å2. They can be tailored to brain penetration by decreasing the polar surface to 〈60−70 Å2. This conclusion is supported by the inverse linear relationship between experimental brain penetration data and the dynamic polar surface area of 45 drug molecules. Conclusions. The polar molecular surface area is a dominating determinant for oral absorption and brain penetration of drugs that are transported by the transcellular route. This property should be considered in the early phase of drug screening.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1015040217741
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Comparison of two implementations of the incremental construction algorithm in flexible docking of thrombin inhibitors (1999)
    Springer
    Journal of computer aided molecular design 13 (1999), S. 167-183 
    Details
    ISSN: 1573-4951
    Keywords: flexible docking ; incremental construction algorithm ; scoring function ; structure-based drug design ; thrombin
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A set of 32 known thrombin inhibitors representing different chemical classes has been used to evaluate the performance of two implementations of incremental construction algorithms for flexible molecular docking: DOCK 4.0 and FlexX 1.5. Both docking tools are able to dock 10–35% of our test set within 2 Å of their known, bound conformations using default sampling and scoring parameters. Although flexible docking with DOCK or FlexX is not able to reconstruct all native complexes, it does offer a significant improvement over rigid body docking of single, rule-based conformations, which is still often used for docking of large databases. Docking of sets of multiple conformers of each inhibitor, obtained with a novel protocol for diverse conformer generation and selection, yielded results comparable to those obtained by flexible docking. Chemical scoring, which is an empirically modified force field scoring method implemented in DOCK 4.0, outperforms both interaction energy scoring by DOCK and the Böhm scoring function used by FlexX in rigid and flexible docking of thrombin inhibitors. Our results indicate that for reliable docking of flexible ligands the selection of anchor fragments, conformational sampling and currently available scoring methods still require improvement.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1008014604433
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    Paper (German National Licenses)
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