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Horrobin, D.F.1
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2
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85039498667
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note
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Some typical issues: How long does it take to purchase those [unique] reagents? Are they still available? At what price/purity?
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3
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0031471812
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Drug discovery by combinatorial chemistry - The development of a novel method for the rapid synthesis of single compounds
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Terrett, N. K.; Gardner, M.; Gordon, D. W.; Kobylecki, R. J.; Steele, J. Drug discovery by combinatorial chemistry - the development of a novel method for the rapid synthesis of single compounds. Chem. Eur. J. 1997, 3, 1917-1920.
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Terrett, N.K.1
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Kobylecki, R.J.4
Steele, J.5
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4
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0000096835
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Click chemistry: Diverse chemical function from a few good reactions
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Kolb, H. C.; Finn, M. G.; Sharpless, K. B. Click chemistry: diverse chemical function from a few good reactions. Angew. Chem., Int. Ed. 2001, 40, 2004-2021.
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Kolb, H.C.1
Finn, M.G.2
Sharpless, K.B.3
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5
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0033843143
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The Suzuki, the Heck, and the Stille reaction; three versatile methods for the introduction of new C-C bonds on solid support
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Franzen, R. The Suzuki, the Heck, and the Stille reaction; three versatile methods for the introduction of new C-C bonds on solid support. Can. J. Chem. 2000, 78, 957-962.
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Franzen, R.1
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Rishton, G.M.1
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8
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Statistical molecular design of building blocks for combinatorial chemistry
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Linusson, A.; Gottfries, J.; Lindgren, F.; Wold, S. Statistical molecular design of building blocks for combinatorial chemistry. J. Med. Chem. 2000, 43, 1320-1328.
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Young, S.1
Li, J.2
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15
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85039511853
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note
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For example: I need to compute a molecule faster than chemists can make it (or faster than the HTS lab can screen it).
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16
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0033576680
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Consensus scoring: A method for improved hit rates from docking databases of three-dimensional structures into proteins
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Stahl, M.1
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18
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85039508043
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note
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The QSAR paradigm for structure-permeability expresses the passive permeability as a function of hydrophobicity, molecular size, and hydrogen-bond capacity.
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19
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Estimation of Caco-2 cell permeability using calculated molecular descriptors
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CLOGP is available from Daylight Chemical Information Systems
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Leo, A.1
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Clark, D. E. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood-brain barrier penetration. J. Pharm. Sci. 1999, 88, 815-821.
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Olsson, T.; Oprea, T. I. Cheminformatics: a tool for decision-makers in drug discovery. Curr. Opin. Drug Discovery Dev. 2001, 4, 308-313.
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Oprea, T. I. Rapid estimation of hydrophobicity for virtual combinatorial library analysis. SAR QSAR Environ. Res. 2001, 12, 129-141.
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See http://www.prestwickchemical.com for details.
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46
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See http://www.cerep.fr/Cerep/Utilisateur/index.asp for details.
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Virtual screening cannot substitute creative thinking, serendipity and good experimental research. One should integrate experimental results into the process as early as possible.
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