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Assessing the Predictive Power of Unsupervised Visualization Techniques to Improve the Identification of GPCR-Focused Compound Libraries

https://doi.org/10.1021/ci060037o
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What this work says

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

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The Use of Self-organizing Neural Networks in Drug Design
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Pattern Classification
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Self-Organizing Maps
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Principal Component Analysis
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Syntheses, pharmacological evaluation and molecular modelling of substituted 6-alkoxyimidazo[1,2-b]pyridazines as new ligands for the benzodiazepine receptor
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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Chemography: The Art of Navigating in Chemical Space
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Similarity Calculations Using Two-Dimensional Molecular Representations
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Atom pairs as molecular features in structure-activity studies: definition and applications
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Computer code for producing Eh-pH plots of equilibrium chemical systems
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Computer storage and retrieval of generic chemical structures in patents. 7. Parallel simulation of a relaxation algorithm for chemical substructure search
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Design of Virtual Libraries of Umami-Tasting Molecules
inferredcites →https://doi.org/10.1021/ci0303013openalex-snapshot
GPCR-Tailored Pharmacophore Pattern Recognition of Small Molecular Ligands
inferredcites →https://doi.org/10.1021/ci034114gopenalex-snapshot
Structure-Based versus Property-Based Approaches in the Design of G-Protein-Coupled Receptor-Targeted Libraries
inferredcites →https://doi.org/10.1021/ci049822wopenalex-snapshot
Generalization of a Targeted Library Design Protocol: Application to 5-HT7 Receptor Ligands
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Enhancing the Effectiveness of Virtual Screening by Fusing Nearest Neighbor Lists: A Comparison of Similarity Coefficients
inferredcites →https://doi.org/10.1021/ci9501047openalex-snapshot
Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
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The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding
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Molecular Diversity and Representativity in Chemical Databases
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An Alignment-Independent Versatile Structure Descriptor for QSAR and QSPR Based on the Distribution of Molecular Features
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Suitability of Molecular Descriptors for Database Mining. A Comparative Analysis
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Descriptors, Physical Properties, and Drug-Likeness
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Searching Techniques for Databases of Two- and Three-Dimensional Chemical Structures
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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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Filtering databases and chemical libraries
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Current trends in lead discovery: Are we looking for the appropriate properties?
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Navigating chemical space for biology and medicine
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Molecular similarity: a key technique in molecular informatics
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Application of Kohonen Neural Networks in Classification of Biologically Active Compounds
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Mapping Chemical Space Using Molecular Descriptors and Chemical Genetics: Deacetylase Inhibitors

What points at this work

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

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Chemical Libraries: Screening for Biologically Active Small Molecules
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Chemoinformatic Characterization of the Chemical Space and Molecular Diversity of Compound Libraries
inferred← citeshttps://doi.org/10.1002/ddr.21034openalex-snapshot
Interrogating Novel Areas of Chemical Space for Drug Discovery using Chemoinformatics
inferred← citeshttps://doi.org/10.1002/minf.201100053openalex-snapshot
Target‐Driven Subspace Mapping Methods and Their Applicability Domain Estimation
inferred← citeshttps://doi.org/10.1002/minf.201100098openalex-snapshot
Navigating Drug‐Like Chemical Space of Anticancer Molecules Using Genetic Algorithms and Counterpropagation Artificial Neural Networks
inferred← citeshttps://doi.org/10.1002/minf.201200126openalex-snapshot
Integrated One‐Against‐One Classifiers as Tools for Virtual Screening of Compound Databases: A Case Study with CNS Inhibitors
inferred← citeshttps://doi.org/10.1002/minf.201300041openalex-snapshot
Progress in the Visualization and Mining of Chemical and Target Spaces
inferred← citeshttps://doi.org/10.1007/978-0-387-30440-3_134openalex-snapshot
Drug Design with Artificial Neural Networks
inferred← citeshttps://doi.org/10.1007/springerreference_60306openalex-snapshot
Drug Design with Artificial Neural Networks
inferred← citeshttps://doi.org/10.1021/ci200043zopenalex-snapshot
G-Protein Coupled Receptors Virtual Screening Using Genetic Algorithm Focused Chemical Space
inferred← citeshttps://doi.org/10.1021/ci200402ropenalex-snapshot
Fighting High Molecular Weight in Bioactive Molecules with Sub-Pharmacophore-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci300513mopenalex-snapshot
MQN-Mapplet: Visualization of Chemical Space with Interactive Maps of DrugBank, ChEMBL, PubChem, GDB-11, and GDB-13
inferred← citeshttps://doi.org/10.1039/9781847558879-00044openalex-snapshot
Topological Pharmacophores
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