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type	Concept
rdfs:label	Chemical Information
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is Subject of	Chemical Descriptors Library (CDL): A Generic, Open Source Software Library for Chemical Informatics Speeding Up Chemical Database Searches Using a Proximity Filter Based on the Logical Exclusive OR Chemical Markup, XML and the World-Wide Web. 8. Polymer Markup Language Distinguishing between Bioactive and Modeled Compound Conformations through Mining of Emerging Chemical Patterns Modeling Oral Rat Chronic Toxicity FieldChopper, A New Tool for Automatic Model Generation and Virtual Screening Based on Molecular Fields Solubility Challenge: Can You Predict Solubilities of 32 Molecules Using a Database of 100 Reliable Measurements? Bit Silencing in Fingerprints Enables the Derivation of Compound Class-Directed Similarity Metrics Toward an Improved Clustering of Large Data Sets Using Maximum Common Substructures and Topological Fingerprints Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable Selection Enumerating Treelike Chemical Graphs with Given Path Frequency Approved Drug Mimics of Short Peptide Ligands from Protein Interaction Motifs Ligand-Target Interaction-Based Weighting of Substructures for Virtual Screening FieldScreen: Virtual Screening Using Molecular Fields. Application to the DUD Data Set Discovery of Power-Laws in Chemical Space Clustering and Classifying Diverse HIV Entry Inhibitors Using a Novel Consensus Shape-Based Virtual Screening Approach: Further Evidence for Multiple Binding Sites within the CCR5 Extracellular Pocket Scaffold Topologies. 2. Analysis of Chemical Databases Combined Ligand and Structure Based Approaches for Narrowing on the Essential Physicochemical Characteristics for CDK4 Inhibition SPECTRa: The Deposition and Validation of Primary Chemistry Research Data in Digital Repositories External Validation and Prediction Employing the Predictive Squared Correlation Coefficient  Test Set Activity Mean vs Training Set Activity Mean Core Trees and Consensus Fragment Sequences for Molecular Representation and Similarity Analysis A Comparison of Field-Based Similarity Searching Methods: CatShape, FBSS, and ROCS Similarity Searching Using Fingerprints of Molecular Fragments Involved in Protein−Ligand Interactions Indirect Similarity Based Methods for Effective Scaffold-Hopping in Chemical Compounds Support-Vector-Machine-Based Ranking Significantly Improves the Effectiveness of Similarity Searching Using 2D Fingerprints and Multiple Reference Compounds Predictive Activity Profiling of Drugs by Topological-Fragment-Spectra-Based Support Vector Machines Scaffold Topologies. 1. Exhaustive Enumeration up to Eight Rings Why Are the Kinked Polyacenes More Stable than the Straight Ones? A Topological Study and Introduction of a New Topological Index of Aromaticity Design and Exploration of Target-Selective Chemical Space Representations Evolving Interpretable Structure−Activity Relationship Models. 2. Using Multiobjective Optimization To Derive Multiple Models Identification and Selection of “Privileged Fragments” Suitable for Primary Screening Structure-Based Virtual Screening with Supervised Consensus Scoring: Evaluation of Pose Prediction and Enrichment Factors Evolving Interpretable Structure−Activity Relationships. 1. Reduced Graph Queries SYBYL Line Notation (SLN): A Single Notation To Represent Chemical Structures, Queries, Reactions, and Virtual Libraries Impact of Benchmark Data Set Topology on the Validation of Virtual Screening Methods: Exploration and Quantification by Spatial Statistics Distributed Chemical Computing Using ChemStar: An Open Source Java Remote Method Invocation Architecture Applied to Large Scale Molecular Data from PubChem Quantifying the Relationships among Drug Classes Mold2, Molecular Descriptors from 2D Structures for Chemoinformatics and Toxicoinformatics Data Mining the NCI60 to Predict Generalized Cytotoxicity

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