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Neighborhood Behavior of in Silico Structural Spaces with Respect to In Vitro Activity Spaces−A Benchmark for Neighborhood Behavior Assessment of Different in Silico Similarity Metrics
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/9783527613106openalex-snapshot
Handbook of Molecular Descriptors
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Highly discriminating distance-based topological index
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Principal components analysis and partial least squares regression
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Electrotopological State Indices for Atom Types: A Novel Combination of Electronic, Topological, and Valence State Information
inferredcites →https://doi.org/10.1021/ci025634zopenalex-snapshot
Neighborhood Behavior of in Silico Structural Spaces with Respect to in Vitro Activity Spaces−A Novel Understanding of the Molecular Similarity Principle in the Context of Multiple Receptor Binding Profiles
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
inferredcites →https://doi.org/10.1021/ci960039gopenalex-snapshot
Diversity Profiling and Design Using 3D Pharmacophores: Pharmacophore-Derived Queries (PDQ)
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The Information Content of 2D and 3D Structural Descriptors Relevant to Ligand-Receptor Binding
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Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure
inferredcites →https://doi.org/10.1021/ci980185hopenalex-snapshot
Comparing 3D Pharmacophore Triplets and 2D Fingerprints for Selecting Diverse Compound Subsets
inferredcites →https://doi.org/10.1021/ja01193a005openalex-snapshot
Structural Determination of Paraffin Boiling Points
inferredcites →https://doi.org/10.1021/jm00001a020openalex-snapshot
Derivatives of cis-2-Amino-8-hydroxy-1-methyltetralin: Mixed 5-HT1A-Receptor Agonists and Dopamine D2-Receptor Antagonists
inferredcites →https://doi.org/10.1021/jm010036hopenalex-snapshot
Measuring Molecular Similarity and Diversity: Total Pharmacophore Diversity
inferredcites →https://doi.org/10.1021/jm010877oopenalex-snapshot
From Hit to Lead. Combining Two Complementary Methods for Focused Library Design. Application to μ Opiate Ligands
inferredcites →https://doi.org/10.1021/jm960290nopenalex-snapshot
Neighborhood Behavior: A Useful Concept for Validation of “Molecular Diversity” Descriptors
inferredcites →https://doi.org/10.1021/jm960352+openalex-snapshot
Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors
inferredcites →https://doi.org/10.1021/jm9700878openalex-snapshot
Random or Rational Design? Evaluation of Diverse Compound Subsets from Chemical Structure Databases
inferredcites →https://doi.org/10.1021/jm9806998openalex-snapshot
New 4-Point Pharmacophore Method for Molecular Similarity and Diversity Applications: Overview of the Method and Applications, Including a Novel Approach to the Design of Combinatorial Libraries Containing Privileged Substructures
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Use of Biological Fingerprints Versus Structure/Chemotypes to Describe Molecules
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Mining High‐Throughput Screening Data by Novel Knowledge‐Based Optimization Analysis
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Use of Broad Biological Profiling as a Relevant Descriptor to Describe and Differentiate Compounds: Structure– In Vitro (Pharmacology–ADME)– In Vivo (Safety) Relationships
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Molecular similarity and diversity approaches in chemoinformatics
inferred← citeshttps://doi.org/10.1002/minf.201000073openalex-snapshot
Missing Value Estimation for Compound‐Target Activity Data
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ISIDA Property‐Labelled Fragment Descriptors
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Neural Network Models for Prediction of Biological Activity using Molecular Dynamics Data: A Case of Photoswitchable Peptides
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Neighborhood Behavior. Fuzzy Molecular Descriptors and their Influence on the Relationship between Structural Similarity and Property Similarity
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QSAR Strategy and Experimental Validation for the Development of a GPCR Focused Library
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Neighborhood Behavior: Validation of Two‐Dimensional Molecular Similarity as a Predictor of Similar Biological Activities and Docking Scores
inferred← citeshttps://doi.org/10.1007/978-1-60761-839-3_11openalex-snapshot
Pharmacophore-Based Virtual Screening
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Annotation and classification of chemical space in chemogenomics
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Integrating computational and mixture-based screening of combinatorial libraries
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Local neighborhood behavior in a combinatorial library context
inferred← citeshttps://doi.org/10.1007/s10822-015-9882-zopenalex-snapshot
Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds
inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00278-9openalex-snapshot
Biological Fingerprints
inferred← citeshttps://doi.org/10.1016/j.ddtec.2010.10.004openalex-snapshot
‘Fuzziness’ in pharmacophore-based virtual screening and de novo design
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b01075openalex-snapshot
Ranking Molecules with Vanishing Kernels and a Single Parameter: Active Applicability DomainIncluded
inferred← citeshttps://doi.org/10.1021/ci060102uopenalex-snapshot
Learning from the Data: Mining of Large High-Throughput Screening Databases
inferred← citeshttps://doi.org/10.1021/ci3000776openalex-snapshot
Pharmacophore Fingerprint-Based Approach to Binding Site Subpocket Similarity and Its Application to Bioisostere Replacement
inferred← citeshttps://doi.org/10.1021/ci300149nopenalex-snapshot
Mining Chemical Reactions Using Neighborhood Behavior and Condensed Graphs of Reactions Approaches
inferred← citeshttps://doi.org/10.1021/ci400106gopenalex-snapshot
Do Not Hesitate to Use Tversky—and Other Hints for Successful Active Analogue Searches with Feature Count Descriptors
inferred← citeshttps://doi.org/10.1021/ci6002416openalex-snapshot
Fuzzy Tricentric Pharmacophore Fingerprints. 1. Topological Fuzzy Pharmacophore Triplets and Adapted Molecular Similarity Scoring Schemes
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Analysis of Neighborhood Behavior in Lead Optimization and Array Design
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Comparison of Molecular Fingerprint Methods on the Basis of Biological Profile Data
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Predicting the Predictability: A Unified Approach to the Applicability Domain Problem of QSAR Models
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Topological Pharmacophores
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Designing Multi-Target Drugs: In Vitro Panel Screening – Biological Fingerprinting
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Quantifying structure and performance diversity for sets of small molecules comprising small-molecule screening collections
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Essential Metabolites of Mycobacterium tuberculosis and Their Mimics
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3D QSAR Modeling in Drug Design
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Insights into the Development of Chemotherapeutics Targeting PFKFB Enzymes
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Property-enriched fragment descriptors for adaptive QSAR
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Espaces chimiques optimaux pour la recherche par similarité, la classification et la modélisation de réactions chimiques représentées par des graphes condensés de réactions
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Analysis of the chemical space of antimalarial compounds by generative topographie mapping
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Les triplets pharmacophoriques flous : développement et applications
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