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0000481924
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New 4-Point Pharmacophore Method for Molecular Similarity and Diversity Applications: Overview of the Method and Applications, Including a Novel Approach to the Design of Combinatorial Libraries Containing Privileged Substructures
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0346958108
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note
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A tanh function was used to create this shape of curve.
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16
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Antagonists of protein-protein interactions
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0346958107
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note
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Analysis showed these natural product derived compounds to have a much wider distribution of properties and changes on going from lead to drug, reflecting that natural products provide a different (but effective way) in which drugs have been developed. The fact that natural products have been arrived at over many millennia of evolution suggest that considerable optimisation of interactions with related biotargets has already be embedded in the leads that we have then been found via screening.
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20
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0033217178
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Implementation of a System for Reagent Selection and Library Enumeration, Profiling, and Design
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Leach, A. R.; Bradshaw, J.; Green, D. V. S.; Hann, M. M.; Delany, J. J., III. Implementation of a System for Reagent Selection and Library Enumeration, Profiling, and Design. J. Chem. Inf. Comput. Sci. 1999, 39(6), 1161-1172.
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Delany J.J. III5
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21
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0012099309
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published by Derwent available from Daylight Inc.
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World Drug Index published by Derwent available from Daylight Inc.
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World Drug Index
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23
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0348218895
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note
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Number of aromatic rings calculated using Daylight toolkit.
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24
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0346328139
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note
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Andrew's binding energy calculated via in-house routines based on ref8.
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25
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0346328140
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note
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Number of bits set on in the standard 1024 Daylight fingerprint. This reflects the number of different atoms and bond connection within a molecule and is therefore a useful measure of the internal complexity of a molecule.
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27
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0032571491
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X-ray and spectrophotomeric studies of the binding of proflavin to the S1 specificity pocket of human thrombin
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0011993967
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Furopyrrolidine derivatives and their use as serine protease inhibitors
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WO 9912936
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Coote, S. J.; Dowle, M. D.; Finch, H.; Hann, M. M.; Kelly, H. A.; MacDonald, S. J. F.; Pegg, N. A.; Ramsden, N. G.; Watson, N. S.. Furopyrrolidine derivatives and their use as serine protease inhibitors. PCT Int. Appl. 1999, WO 9912936.
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0033591756
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Thrombin inhibitors based on [5,5] trans-fused Indane lactams
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Pass, M.; Abu-Rabie, S.; Baxter, A.; Conroy, R.; Coote, S. J.; Craven, A. P.; Finch, H.; Hindley, S.; Kelly, H. A.; Lowdon, A. W.; McDonald, E.; Mitchell, W. L.; Pegg, N. A.; Procopiou, P. A.; Ramsden, N. G.; Thomas, R.; Walker, D. A.; Watson, N. S.; Jhoti, H.; Mooney, C. J.; Tang, C.; Thomas, P. J.; Parry, S.; Patel, C. Thrombin inhibitors based on [5,5] trans-fused Indane lactams. Bioorg. Med. Chem. Lett. 1999, 9(12), 1657-1662.
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Jhoti, H.19
Mooney, C.J.20
Tang, C.21
Thomas, P.J.22
Parry, S.23
Patel, C.24
more..
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30
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Discovering high-affinity ligands for proteins
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0034646370
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Combinatorial target-guided ligand assembly: Identification of potent subtype-selective c-Src inhibitors
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Maly, D.J.1
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32
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1642288258
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Novel Inhibitors of DNA Gyrase: 3D Structure Based Biased Needle Screening, Hit Validation by Biophysical Methods, and 3D Guided Optimization. A Promising Alternative to Random Screening
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Boehm, H.-J.; Boehringer, M.; Bur, D.; Gmuender, H.; Huber, W.; Klaus, W.; Kostrewa, D.; Kuehne, H.; Luebbers, T.; Meunier-Keller N.; Mueller, F. Novel Inhibitors of DNA Gyrase: 3D Structure Based Biased Needle Screening, Hit Validation by Biophysical Methods, and 3D Guided Optimization. A Promising Alternative to Random Screening. J. Med. Chem. 2000, 43(14), 2664-2674.
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Meunier-Keller, N.10
Mueller, F.11
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