Solutions White Papers

  • NEMA key based exact match searching

    This white paper discusses the different cheminformatics technologies developed for the canonical name generation of chemical structures and NEMA keys for quickly and accurately searching registry and retrieval systems.

  • Meeting the challenges of representing large, modified biopolymers

    This white paper discusses the challenge of developing a chemically-aware method of representating large, modified biopolymers that is meaningful for both biologists and chemists, reduces redundant information and enables the electronic searching of structural features.

  • MDL® Isentris®—Integration and analysis of scientific information

    This white paper explains the business need and technical delivery of Elsevier MDL’s flagship MDL® Isentris®, an informatics system for managing, accessing and analyzing proprietary and commerical information within scientific workflows.

  • Comparison of DiscoveryGate® and SciFinder®

    This white paper provides a detailed comparison between SciFinder® from CAS and DiscoveryGate® from Elsevier MDL.

  • The Enkfil.dat and Eksfil.dat files

    This specialized white paper, written specifically for MDL® ISIS/Host administrators and developers, describes the structure-based keys used in MDL® technology. The Enkfil.dat and Eksfil.dat files specify the structural features that set the keybits.

  • MDL's Enhanced Stereochemical Representation

    This white paper provides a detailed explanation of the new stereochemical capabilities and how they can be used to best advantage.

  • MDL® CTfile Formats

    MDL supports a number of file formats for representation and communication of chemical information. This document describes the formats for CTfiles (chemical table files).

  • Modeling Blood-Brain Barrier Partitioning Using Topological Structure Descriptors

    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.

  • QSAR Modeling of Drug Binding to Protein

    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.

  • Reoptimization of MDL Keys for Use in Drug Discovery

    Reprint from J. Chem. Inf. Comput. Sci. 2002, 42, 1273-1280. Joseph L. Durant, Burton A. Leland, Douglas R. Henry, and James G. Nourse

  • Over 20 Years of Reaction Access Systems from MDL: A Novel Reaction Substructure Search Algorithm

    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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