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Do structurally similar molecules have similar biological activity?
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Neighborhood behavior: A useful concept for validation of "molecular diversity" Descriptors
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Chemical similarity searching
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Profile scaling increases the similarity search performance of molecular fingerprints containing numerical descriptors and structural keys
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The Hologram fingerprint is generated with Sybyl (HQSAR module required) available from Tripos Inc.
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The Hologram fingerprint is generated with Sybyl (HQSAR module required) available from Tripos Inc. http://www.tripos.com; the parameters used in this study are as follows: length = 257, minimum number of atoms in a fragment = 4, maximum of atoms in a fragment = 7, atom flag = 1, bond flag = 1, connections flag = 1, hydrogen's flag = 0, chirality's flag = 0.
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16
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0000381930
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Prediction of hydrophobie (lipophilic) properties of small organic molecules using fragmental methods: An analysis of ALOGP and CLOGP methods
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Key aspects of the novartis compound collection enhancement project for the compilation of a comprehensive chemogenomics drug discovery screening collection
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Jacoby, E.; Schuffenhauer, A.; Popov, M.; Azzaoui, K.; Havill, B.; Schopfer, U.; Engeloch, C.; Stanek, J.; Acklin, P.; Rigollier, P.; Stoll, F.; Koch, G.; Meier, P.; Orain, D.; Giger, R.; Hinrichs, J.; Malagu, K.; Zimmermann, J.; Roth, H.-J. Key Aspects of the Novartis Compound Collection Enhancement Project for the Compilation of a Comprehensive Chemogenomics Drug Discovery Screening Collection. Curr. Top. Med. Chem. 2005, 5, 397-411.
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21
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Molecular similarity searching using atom environments, information-based feature selection, and a naïve bayesian classifier
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Bender, A.; Mussa, H. Y.; Glen, R. C.; Reilling, S. Molecular similarity searching using atom environments, information-based feature selection, and a naïve bayesian classifier. J. Chem. Inf. Comput. Sci. 2004, 44, 170-178.
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33745724436
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note
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FLUSH is an in-house program for cluster analysis and neighborhood mapping. It was used in combination to the Daylight fingerprint (Dave Cosgrove, AstraZeneca, Alderley Park).
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25
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Anatomy of fingerprint search calculations on structurally diverse sets of active compounds
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in print
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Godden, J. W.; Stahura, F. L.; Bajorath, J. Anatomy of Fingerprint Search Calculations on Structurally Diverse Sets of Active Compounds. J. Chem. Inf. Comput. Sci. 2005, in print.
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Godden, J.W.1
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