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Virtual Compound Libraries: A New Approach to Decision Making in Molecular Discovery Research

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Outgoing claims: the papers this work cites, builds on, or argues with.

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168TH ACS NATIONAL MEETING
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Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
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Molecular Diversity in Chemical Databases: Comparison of Medicinal Chemistry Knowledge Bases and Databases of Commercially Available Compounds
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Managing the Combinatorial Explosion
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Clustering of Large Databases of Compounds: Using the MDL “Keys” as Structural Descriptors
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Rapid Quantification of Molecular Diversity for Selective Database Acquisition
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Similarity Measures for Rational Set Selection and Analysis of Combinatorial Libraries: The Diverse Property-Derived (DPD) Approach
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The Effectiveness of Reactant Pools for Generating Structurally-Diverse Combinatorial Libraries
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Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors
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Bioisosterism as a Molecular Diversity Descriptor: Steric Fields of Single “Topomeric” Conformers
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Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors
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Designing Chemical Libraries for Lead Discovery
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Encyclopedia of Statistical Sciences 2.

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Compound Selection
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Virtual Screening
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Dioxadiazadecalin/Salen Tautomeric Macrocycles and Complexes: Prototypal Dynamic Combinatorial Virtual Libraries
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Fragment‐Based Drug Design: Considerations for Good ADME Properties
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Similarity Searching in Chemical Structure Databases
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Wavelet Bases for IR Library Compression, Searching and Reconstruction
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Chemoinformatics – similarity and diversity in chemical libraries
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Combinatorial networks
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dbtop: Topomer similarity searching of conventional structure databases
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Design of focused and restrained subsets from extremely large virtual libraries
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Molecular scaffold-based design and comparison of combinatorial libraries focused on the ATP-binding site of protein kinases
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Library design for NMR-based screening
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Chemoinformatics — a new name for an old problem?
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Topological Similarity Search in Large Combinatorial Fragment Spaces
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Nonlinear Mapping Networks
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Ultrafast Algorithm for Designing Focused Combinational Arrays
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Chemical Similarity Searching
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Stochastic Similarity Selections from Large Combinatorial Libraries
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Diversity Measures for Enhancing ADME Admissibility of Combinatorial Libraries
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Database Searching for Compounds with Similar Biological Activity Using Short Binary Bit String Representations of Molecules
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Sensitivity Analysis and Other Improvements to Tailored Combinatorial Library Design
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Similarity Searching and Scaffold Hopping in Synthetically Accessible Combinatorial Chemistry Spaces
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Successful Virtual Screening of a Chemical Database for Farnesyltransferase Inhibitor Leads
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Emerging Synthetic Technologies
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Genomics, ICT and the formation of R&D networks
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Dissimilarity-Based Algorithms for Selecting Structurally Diverse Sets of Compounds
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Chemoinformatics: a tool for modern drug discovery
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Scalable Methods for the Construction and Analysis of Virtual Combinatorial Libraries
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Retrospect and Prospect of Virtual Screening in Drug Discovery
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Computational Medicinal Chemistry in Fragment-Based Drug Discovery: What, How and When
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Nouvelles méthodes électrochimiques pour le criblage d’inhibiteurs de transcétolases
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