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Computational methods to estimate drug development parameters
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Design strategies for building drug-like chemical libraries
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Curr Opin Drug Discovery Dev
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Handbook of Molecular Descriptors
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Mason JS, Morize I, Menard PR, Cheney DL, Hulme C, Labaudiniere RF: 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. J Med Chem (1999) 42(17):3251-3264. Four-point pharmacophore bit strings are able to capture chirality-dependent 3D-pharmacophore pattern information.
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Feuston BP, Miller MD, Culberson JC, Nachbar RB, Kearsley SK: Comparison of knowledge-based and distance geometry approaches for generation of molecular conformations. J Chem Inf Comput Sc (2001) 41(3):754-763. Describes a knowledge-based approach to generate molecular conformations, using physicochemical properties to facilitate early drug development.
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Combinatorial Library Design and Evaluation: Principles, Software, Tools and Applications in Drug Discovery
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Horvath, D.1
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The 'latent membrane permeability' concept: QSPR analysis of inter/intralaboratory variable Caco-2 permeability
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Yamashita F, Fujiwara S, Hashida M: The 'latent membrane permeability' concept: QSPR analysis of inter/intralaboratory variable Caco-2 permeability. J Chem Inf Comput Sci (2002) 42(2):408-413.
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Artursson P, Magnusson C: Epithelial transport of drugs in cell culture. II: Effect of extracellular calcium concentration on the paracellular transport of drugs of different lipophilicities across monolayers of intestinal epithelial (Caco-2) cells. J Pharm Sci (1990) 79(7):595-600. This paper and reference [19] describe the use of Caco2 cells to model intestinal permeability.
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Strategies for absorption screening in drug discovery and development
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Bohets H, Annaert P, Mannens G, Van Beijsterveldt L, Anciaux K, Verboven P, Meuldermans W, Lavrijsen K: Strategies for absorption screening in drug discovery and development. Curr Top Med Chem (2001) 1(5):367-383.
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Evaluation of dynamic polar molecular surface area as predictor of drug absorption: Comparison with other computational and experimental predictors
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J Med Chem
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Palm, K.1
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Lundahl, P.6
Artursson, P.7
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Development of predictive pharmacokinetic simulation models for drug discovery
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J Control Release
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25
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Estimation of permeability by passive diffusion through Caco-2 cell monolayers using the drugs' lipophilicity and molecular weight
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Camenisch, G.1
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Trends Pharmacol Sci
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J Med Chem
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Horvath D, Jeandenans C: Neighborhood behavior of in silico structural spaces with respect to in vitro activity spaces - A novel understanding of the molecular similarity principle in the context of multiple receptor binding profiles. J Chem Inf Comput Sci (2003): in press. An analysis of the inter-relationship between structural spaces and activity spaces from an experimental receptor binding profile ('neighborhood behavoir') and the development of a formalism of 'molecular similarly principle' for characterizing drug molecules are presented.
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J Chem Inf Comput Sci
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Neighborhood behavior of in silico structural spaces with respect to in vitro activity spaces - A benchmark for neighborhood behavior assessment of different in silico similarity metrics
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Horvath D, Jeandenans C: Neighborhood behavior of in silico structural spaces with respect to in vitro activity spaces - A benchmark for neighborhood behavior assessment of different in silico similarity metrics. J Chem Inf Comput Sci (2003): in press.
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J Chem Inf Comput Sci
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Neighborhood behavior. Fuzzy molecular descriptors and their influence on the relationship between structural similarity and property similarity
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Quant Struct Act Relatsh
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QSPR/QSAR Studies by Molecular Descriptors
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J Chem Inf Comput Sci
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