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| Modeling Blood-Brain Barrier Partitioning Using Topological Structure Descriptors |
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MDL® QSAR helps researchers establish reliable quantitative structure-activity and structure-property relationships in drug design. Predictive models like this one, built using MDL QSAR, can be valuable tools in early decision-making. By Kimberly Rose, Lowell H. Hall, L. Mark Hall, Department of Chemistry, Eastern Nazarene College and Lemont B. Kier, Department of Medicinal Chemistry, School of Pharmacy, Virginia Commonwealth University. |
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| QSAR Modeling of Drug Binding to Protein |
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β-Lactam Serum Binding and Albumin Binding Affinity. By Lemont B. Kier, Department of Medicinal Chemistry, School of Pharmacy, Virginia Commonwealth University and L.Mark Hall and Lowell H. Hall, Department of Chemistry, Eastern Nazarene College. This is the first in a series of white papers on the application of MDL Discovery Predictive Science products in drug design and development. |
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| MDL's Enhanced Stereochemical Representation |
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This white paper provides a detailed explanation of the new stereochemical capabilities and how they can be used to best advantage. |
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| Over 20 Years of Reaction Access Systems from MDL: A Novel Reaction Substructure Search Algorithm |
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Reprint from J. Chem. Inf. Comput. Sci. 2002, 42, 1296-1310. Lingran Chen, James G. Nourse, Bradley D. Christie, Burton A. Leland, and David L. Grier |
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| Data and Application Integration in the Life Sciences |
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This paper describes a new information system that provides an open and integrated set of applications and technologies that integrate the discovery process and interoperate cleanly with other technologies. |
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| Reoptimization of MDL Keys for Use in Drug Discovery |
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Reprint from J. Chem. Inf. Comput. Sci. 2002, 42, 1273-1280. Joseph L. Durant, Burton A. Leland, Douglas R. Henry, and James G. Nourse |
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| MDL® CTfile Formats |
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MDL supports a number of file formats for representation and communication of chemical information. This document describes the formats for CTfiles (chemical table files). |
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