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Chemical Similarity Using Physiochemical Property Descriptors
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Topological torsion: a new molecular descriptor for SAR applications. Comparison with other descriptors
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Comparison of Knowledge-Based and Distance Geometry Approaches for Generation of Molecular Conformations
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Protocols for Bridging the Peptide to Nonpeptide Gap in Topological Similarity Searches
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On Combining Recursive Partitioning and Simulated Annealing To Detect Groups of Biologically Active Compounds
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Genetic Algorithm Guided Selection: Variable Selection and Subset Selection
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GPCR-Tailored Pharmacophore Pattern Recognition of Small Molecular Ligands
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Structure-Based versus Property-Based Approaches in the Design of G-Protein-Coupled Receptor-Targeted Libraries
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Analysis of Data Fusion Methods in Virtual Screening: Theoretical Model
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SitePrint: Three-Dimensional Pharmacophore Descriptors Derived from Protein Binding Sites for Family Based Active Site Analysis, Classification, and Drug Design
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The Reduced Graph Descriptor in Virtual Screening and Data-Driven Clustering of High-Throughput Screening Data
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Expanded Interaction Fingerprint Method for Analyzing Ligand Binding Modes in Docking and Structure-Based Drug Design
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Identifying Biologically Active Compound Classes Using Phenotypic Screening Data and Sampling Statistics
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Posetic Quantitative Superstructure/Activity Relationships (QSSARs) for Chlorobenzenes
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A Knowledge-Based Weighting Approach to Ligand-Based Virtual Screening
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Scaffold Hopping Using Clique Detection Applied to Reduced Graphs
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ErG: 2D Pharmacophore Descriptions for Scaffold Hopping
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Training Similarity Measures for Specific Activities: Application to Reduced Graphs
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Rapid Shape-Based Ligand Alignment and Virtual Screening Method Based on Atom/Feature-Pair Similarities and Volume Overlap Scoring
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Three Useful Dimensions for Domain Applicability in QSAR Models Using Random Forest
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Combination of Similarity Rankings Using Data Fusion
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Using Random Forest To Model the Domain Applicability of Another Random Forest Model
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Global Quantitative Structure–Activity Relationship Models vs Selected Local Models as Predictors of Off-Target Activities for Project Compounds
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eCounterscreening: Using QSAR Predictions to Prioritize Testing for Off-Target Activities and Setting the Balance between Benefit and Risk
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Deep Neural Nets as a Method for Quantitative Structure–Activity Relationships
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Ligand-Based Virtual Screening by Novelty Detection with Self-Organizing Maps
inferred← citeshttps://doi.org/10.1021/ci700052xopenalex-snapshot
Comparison of Topological, Shape, and Docking Methods in Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci700130jopenalex-snapshot
A Comparison of Field-Based Similarity Searching Methods: CatShape, FBSS, and ROCS
inferred← citeshttps://doi.org/10.1021/ci700180mopenalex-snapshot
Data Fusion of Similarity and Dissimilarity Measurements Using Wiener-Based Indices for the Prediction of the NPY Y5 Receptor Antagonist Capacity of Benzoxazinones
inferred← citeshttps://doi.org/10.1021/ci700369eopenalex-snapshot
Indirect Similarity Based Methods for Effective Scaffold-Hopping in Chemical Compounds
inferred← citeshttps://doi.org/10.1021/ci700380xopenalex-snapshot
Alternative Global Goodness Metrics and Sensitivity Analysis: Heuristics to Check the Robustness of Conclusions from Studies Comparing Virtual Screening Methods
inferred← citeshttps://doi.org/10.1021/ci800110popenalex-snapshot
FieldScreen: Virtual Screening Using Molecular Fields. Application to the DUD Data Set
inferred← citeshttps://doi.org/10.1021/ci800308hopenalex-snapshot
De Novo Drug Design Using Multiobjective Evolutionary Graphs
inferred← citeshttps://doi.org/10.1021/ci8003418openalex-snapshot
Bioisosteric Similarity of Molecules Based on Structural Alignment and Observed Chemical Replacements in Drugs
inferred← citeshttps://doi.org/10.1021/ci800392zopenalex-snapshot
Efficient Exploration of Large Combinatorial Chemistry Spaces by Monomer-Based Similarity Searching
inferred← citeshttps://doi.org/10.1021/ci8003978openalex-snapshot
Better than Random? The Chemotype Enrichment Problem
inferred← citeshttps://doi.org/10.1021/ci950275bopenalex-snapshot
Chemical Similarity Using Geometric Atom Pair Descriptors
inferred← citeshttps://doi.org/10.1021/ci960039gopenalex-snapshot
Diversity Profiling and Design Using 3D Pharmacophores: Pharmacophore-Derived Queries (PDQ)
inferred← citeshttps://doi.org/10.1021/ci960463hopenalex-snapshot
Rapid Quantification of Molecular Diversity for Selective Database Acquisition
inferred← citeshttps://doi.org/10.1021/ci960466uopenalex-snapshot
Similarity Searching in Files of Three-Dimensional Chemical Structures: Evaluation of the EVA Descriptor and Combination of Rankings Using Data Fusion
inferred← citeshttps://doi.org/10.1021/ci960471yopenalex-snapshot
Similarity Measures for Rational Set Selection and Analysis of Combinatorial Libraries: The Diverse Property-Derived (DPD) Approach
inferred← citeshttps://doi.org/10.1021/ci970056lopenalex-snapshot
Lead Discovery Using Stochastic Cluster Analysis (SCA): A New Method for Clustering Structurally Similar Compounds
inferred← citeshttps://doi.org/10.1021/ci970431+openalex-snapshot
Identification of Biological Activity Profiles Using Substructural Analysis and Genetic Algorithms
inferred← citeshttps://doi.org/10.1021/ci970437zopenalex-snapshot
On the Properties of Bit String-Based Measures of Chemical Similarity
inferred← citeshttps://doi.org/10.1021/ci980062xopenalex-snapshot
Nanosystem Similarity: Modeling and Comparison of Amphiphilic Monolayers Adsorbed on Nanorough Surfaces
inferred← citeshttps://doi.org/10.1021/ci980103popenalex-snapshot
Rational Combinatorial Library Design. 3. Simulated Annealing Guided Evaluation (SAGE) of Molecular Diversity: A Novel Computational Tool for Universal Library Design and Database Mining
inferred← citeshttps://doi.org/10.1021/ci980138popenalex-snapshot
Design and Diversity Analysis of Large Combinatorial Libraries Using Cell-Based Methods
inferred← citeshttps://doi.org/10.1021/ci990081mopenalex-snapshot
Fast Similarity Search in Three-Dimensional Structure Databases
inferred← citeshttps://doi.org/10.1021/ci990313hopenalex-snapshot
Pharmacophore Fingerprinting. 2. Application to Primary Library Design
inferred← citeshttps://doi.org/10.1021/ci990437uopenalex-snapshot
Molecular Dataset Diversity Indices and Their Applications to Comparison of Chemical Databases and QSAR Analysis
inferred← citeshttps://doi.org/10.1021/ci9908190openalex-snapshot
Binary Formal Inference-Based Recursive Modeling Using Multiple Atom and Physicochemical Property Class Pair and Torsion Descriptors as Decision Criteria
inferred← citeshttps://doi.org/10.1021/jm000392kopenalex-snapshot
Chemical Similarity Searches Using Latent Semantic Structural Indexing (LaSSI) and Comparison to TOPOSIM
inferred← citeshttps://doi.org/10.1021/jm000393copenalex-snapshot
Latent Semantic Structure Indexing (LaSSI) for Defining Chemical Similarity
inferred← citeshttps://doi.org/10.1021/jm000398+openalex-snapshot
Mining the Chemical Quarry with Joint Chemical Probes: An Application of Latent Semantic Structure Indexing (LaSSI) and TOPOSIM (Dice) to Chemical Database Mining
inferred← citeshttps://doi.org/10.1021/jm020155copenalex-snapshot
Do Structurally Similar Molecules Have Similar Biological Activity?
inferred← citeshttps://doi.org/10.1021/jm020582qopenalex-snapshot
Identification of a Novel, Selective GABAAα5 Receptor Inverse Agonist Which Enhances Cognition
inferred← citeshttps://doi.org/10.1021/jm049654zopenalex-snapshot
A 3D Similarity Method for Scaffold Hopping from Known Drugs or Natural Ligands to New Chemotypes
inferred← citeshttps://doi.org/10.1021/jm050316nopenalex-snapshot
Enhancing the Effectiveness of Similarity-Based Virtual Screening Using Nearest-Neighbor Information
inferred← citeshttps://doi.org/10.1021/jm0582165openalex-snapshot
Searching Techniques for Databases of Two- and Three-Dimensional Chemical Structures
inferred← citeshttps://doi.org/10.1021/jm9806143openalex-snapshot
SQ: A Program for Rapidly Producing Pharmacophorically Relevent Molecular Superpositions
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