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0034331004
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Chemical genetics: Ligand-based discovery of gene function
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Stockwell BR: Chemical genetics: Ligand-based discovery of gene function. Nat Rev Genet (2000) 1:116-125. A comprehensive review of the history, promise and current state of chemical genetics.
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Stockwell, B.R.1
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DNA microarrays and beyond: Completing the journey from tissue to cell
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Mills JC, Roth KA, Cagan RL, Gordon JI: DNA microarrays and beyond: Completing the journey from tissue to cell. Nat Cell Biol (2001) 3:E175-E178.
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Nat Cell Biol
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Mills, J.C.1
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0034266313
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Drug-like index: A new approach to measure drug-like compounds and their diversity
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Xu J, Stevenson J: Drug-like index: A new approach to measure drug-like compounds and their diversity. J Chem Inf Comput Sci (2000) 40:1177-1187.
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J Chem Inf Comput Sci
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Xu, J.1
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0035526156
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Diversity and coverage of structural sublibraries selected using the SAGE and SCA algorithms
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Reynolds CH, Tropsha A, Pfahler LB, Druker R, Chakravorty S, Ethiraj G, Zheng W: Diversity and coverage of structural sublibraries selected using the SAGE and SCA algorithms. J Chem Inf Comput Sci (2001) 41:1470-1477.
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J Chem Inf Comput Sci
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Reynolds, C.H.1
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Ethiraj, G.6
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0035272913
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A new and simple approach to chemical complexity. Application to the synthesis of natural products
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Barone R, Chanon M: A new and simple approach to chemical complexity. Application to the synthesis of natural products. J Chem Inf Comput Sci (2001) 41:269-272. Reviews quantitative indices of structural complexity, and introduces refinements.
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J Chem Inf Comput Sci
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Barone, R.1
Chanon, M.2
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0035324944
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Molecular complexity and its impact on the probability of finding leads for drug discovery
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Hann MM, Leach AR, Harper G: Molecular complexity and its impact on the probability of finding leads for drug discovery. J Chem Inf Comput Sci (2001) 41:856-864. Presents an interesting model for the optimal complexity of small molecules to be used in high-throughput screens.
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J Chem Inf Comput Sci
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Hann, M.M.1
Leach, A.R.2
Harper, G.3
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0035438391
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Is there a difference between leads and drugs? A historical perspective
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Oprea TI, Davis AM, Teague SJ, Leeson PD: Is there a difference between leads and drugs? A historical perspective. J Chem Inf Comput Sci (2001) 41:1308-1315. Analyzes the differences in complexity between lead molecules and drugs.
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J Chem Inf Comput Sci
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Oprea, T.I.1
Davis, A.M.2
Teague, S.J.3
Leeson, P.D.4
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10
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0034609833
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Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties
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Ertl P, Rohde B, Selzer P: Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties. J Med Chem (2000) 43:3714-3717.
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J Med Chem
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Ertl, P.1
Rohde, B.2
Selzer, P.3
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11
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0035913046
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Discriminating between drugs and nondrugs by prediction of activity spectra for substances (PASS)
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Anzali S, Barnickel G, Cezanne B, Krug M, Filimonov D, Poroikov V: Discriminating between drugs and nondrugs by prediction of activity spectra for substances (PASS). J Med Chem (2001) 44:2432-2437.
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J Med Chem
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Anzali, S.1
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Cezanne, B.3
Krug, M.4
Filimonov, D.5
Poroikov, V.6
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12
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0035821596
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Simple selection criteria for drug-like chemical matter
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Muegge I, Heald SL, Brittelli D: Simple selection criteria for drug-like chemical matter. J Med Chem (2001) 44:1841-1846.
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J Med Chem
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Muegge, I.1
Heald, S.L.2
Brittelli, D.3
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13
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0034320708
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Improving the odds in discriminating "drug-like" from "non drug-like" compounds
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Frimurer TM, Bywater R, Naerum L, Lauritsen LN, Brunak S: Improving the odds in discriminating "drug-like" from "non drug-like" compounds. J Chem Inf Comput Sci (2000) 40:1315-1324.
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J Chem Inf Comput Sci
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Frimurer, T.M.1
Bywater, R.2
Naerum, L.3
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14
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Target-oriented and diversity-oriented organic synthesis in drug discovery
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Schreiber SL: Target-oriented and diversity-oriented organic synthesis in drug discovery. Science (2000) 287:1964-1969. Comprehensive review of the new field of diversity-oriented organic synthesis.
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Science
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Schreiber, S.L.1
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15
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0035542849
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A one-bead, one-stock solution approach to chemical genetics: Part 1
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Blackwell HE, Perez L, Stavenger RA, Tallarico JA, Cope Eatough E, Foley MA, Schreiber SL: A one-bead, one-stock solution approach to chemical genetics: Part 1. Chem Biol (2001) 8:1167-1182. Describes an industrialized process for synthesizing complex molecules on solid phase using split-pool synthesis.
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Chem Biol
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, pp. 1167-1182
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Blackwell, H.E.1
Perez, L.2
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Cope Eatough, E.5
Foley, M.A.6
Schreiber, S.L.7
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0035292795
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Selected concepts and investigations in compound classification, molecular descriptor analysis, and virtual screening
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Bajorath J: Selected concepts and investigations in compound classification, molecular descriptor analysis, and virtual screening. J Chem Inf Comput Sci (2001) 41:233-245. An excellent overview of compound classification and molecular descriptor analysis.
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J Chem Inf Comput Sci
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Bajorath, J.1
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Ties in proximity and clustering compounds
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MacCuish J, Nicolaou C, MacCuish NE: Ties in proximity and clustering compounds. J Chem Inf Comput Sci (2001) 41:134-146. First demonstration that database hash keys have poor information content and that their use can compromise clustering results.
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J Chem Inf Comput Sci
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MacCuish, J.1
Nicolaou, C.2
MacCuish, N.E.3
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0001232509
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On the properties of bit string-based measures of chemical similarity
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Flower DR: On the properties of bit string-based measures of chemical similarity. J Chem Inf Comput Sci (1998) 38:379-386.
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J Chem Inf Comput Sci
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Flower, D.R.1
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0035412779
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Can 3D structural parameters be predicted from 2D (topological) molecular descriptors?
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Estrada E, Molina E, Perdomo-Lopez I: Can 3D structural parameters be predicted from 2D (topological) molecular descriptors? J Chem Inf Comput Sci (2001) 41:1015-1021.
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J Chem Inf Comput Sci
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Estrada, E.1
Molina, E.2
Perdomo-Lopez, I.3
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20
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Novel chirality descriptors derived from molecular topology
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Golbraikh A, Bonchev D, Tropsha A: Novel chirality descriptors derived from molecular topology. J Chem Inf Comput Sci (2001) 41:147-158.
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J Chem Inf Comput Sci
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Golbraikh, A.1
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A topological account of chirality
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Lukovits I, Linert W: A topological account of chirality. J Chem Inf Comput Sci (2001) 41:1517-1520.
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J Chem Inf Comput Sci
, vol.41
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Lukovits, I.1
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Chemical descriptors with distinct levels of information content and varying sensitivity to differences between selected compound databases identified by SE-DSE analysis
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Godden J, Bajorath J: Chemical descriptors with distinct levels of information content and varying sensitivity to differences between selected compound databases identified by SE-DSE analysis. J Chem Inf Comput Sci (2002) 42:87-93. Develops a measure of the usefulness of various molecular descriptors.
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J Chem Inf Comput Sci
, vol.42
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Godden, J.1
Bajorath, J.2
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Genome-wide distribution of ORC and MCM proteins in S. cerevisiae. High-resolution mapping of replication origins
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Wyrick JJ, Aparicio JG, Chen T, Bamett JD, Jennings EG, Young RA, Bell SP, Aparicio OM: Genome-wide distribution of ORC and MCM proteins in S. cerevisiae. High-resolution mapping of replication origins. Science (2001) 294:2357-2360. An excellent example of the use of chromosomal location information in a global analysis to identify the distribution of origins of replication throughput in the genome of yeast cells.
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Science
, vol.294
, pp. 2357-2360
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Wyrick, J.J.1
Aparicio, J.G.2
Chen, T.3
Bamett, J.D.4
Jennings, E.G.5
Young, R.A.6
Bell, S.P.7
Aparicio, O.M.8
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Correlations Between mRNA expression levels and GC contents of coding and untranslated regions of genes in rodents
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Konu OO, Li MD: Correlations Between mRNA expression levels and GC contents of coding and untranslated regions of genes in rodents. J Mol Evol (2002) 54:35-41.
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J Mol Evol
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Konu, O.O.1
Li, M.D.2
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Genetic Programming 1998
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Koza, J.1
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Analysis of a large structure/biological activity data set using recursive partitioning
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Rusinko R III, Farmen MW, Lambert CG, Brown PL, Young SS (Eds): Analysis of a large structure/biological activity data set using recursive partitioning. J Chem Inf Comput Sci (1999) 39:1017-1026.
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J Chem Inf Comput Sci
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The information content of 2D and 3D structural descriptors relevant to ligand-receptor binding
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J Chem Inf Comput Sci
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Brown, R.D.1
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Can we learn to distinguish between "drug-like" and "nondrug-like" molecules?
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Ajay A, Walters WP, Murcko MA: Can we learn to distinguish between "drug-like" and "nondrug-like" molecules? J Med Chem (1998) 41:3314-3324.
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J Med Chem
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Chemosensitivity prediction by transcriptional profiling
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Staunton JE, Slonim DK, Coller HA, Tamayo P, Angelo MJ, Park J, Scherf U, Lee JK, Reinhold WO, Weinstein JN, Mesirov JP, Lander ES, Golub TR: Chemosensitivity prediction by transcriptional profiling. Proc Natl Acad Sci USA (2001) 98:10787-10792. An excellent example of a global analysis that uses chemical screening data, transcription profiling data and a statistical classifier. The results demonstrate that gene expression profiles of untreated tumor cells can be used to predict their sensitivity to many chemical agents.
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Proc Natl Acad Sci USA
, vol.98
, pp. 10787-10792
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Staunton, J.E.1
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Tamayo, P.4
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Park, J.6
Scherf, U.7
Lee, J.K.8
Reinhold, W.O.9
Weinstein, J.N.10
Mesirov, J.P.11
Lander, E.S.12
Golub, T.R.13
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