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Diversity selection algorithms

https://doi.org/10.1002/wcms.33
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Outgoing claims: the papers this work cites, builds on, or argues with.

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The art and practice of structure-based drug design: A molecular modeling perspective
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Parameter Based Methods for Compound Selection from Chemical Databases
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Neighborhood Behavior: Validation of Two‐Dimensional Molecular Similarity as a Predictor of Similar Biological Activities and Docking Scores
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ADMET Property Prediction: The State of the Art and Current Challenges
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What Works and What Does Not: Lessons From Experience in a Pharmaceutical Company
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Optimization and visualization of molecular diversity of combinatorial libraries
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Dissimilarity-based compound selection techniques
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Molecular similarity and diversity in chemoinformatics: From theory to applications
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Leadlikeness and structural diversity of synthetic screening libraries
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Computational Chemical Graph Theory
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Predictive ADMET studies, the challenges and the opportunities
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Streamlining lead discovery by aligning in silico and high-throughput screening
inferredcites →https://doi.org/10.1016/j.cbpa.2008.03.010openalex-snapshot
Dissimilarity-based approaches to compound acquisition
inferredcites →https://doi.org/10.1016/j.ddtec.2006.12.007openalex-snapshot
Chemical diversity and biological activity
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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Novel algorithms for the optimization of molecular diversity of combinatorial libraries
inferredcites →https://doi.org/10.1016/s1093-3263(98)00008-4openalex-snapshot
Comparison of algorithms for dissimilarity-based compound selection
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Simulation Analysis of Experimental Design Strategies for Screening Random Compounds as Potential New Drugs and Agrochemicals
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Algorithm for Naming Molecular Equivalence Classes Represented by Labeled Pseudographs
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Is There a Difference between Leads and Drugs? A Historical Perspective
inferredcites →https://doi.org/10.1021/ci010375jopenalex-snapshot
Combinatorial Library Design Using a Multiobjective Genetic Algorithm
inferredcites →https://doi.org/10.1021/ci0255836openalex-snapshot
Optimizing the Size and Configuration of Combinatorial Libraries
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Analysis and Display of the Size Dependence of Chemical Similarity Coefficients
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A Fast Exchange Algorithm for Designing Focused Libraries in Lead Optimization
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New Methods for Ligand-Based Virtual Screening: Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching
inferredcites →https://doi.org/10.1021/ci050352vopenalex-snapshot
Assessing the Scaffold Diversity of Screening Libraries
inferredcites →https://doi.org/10.1021/ci0503558openalex-snapshot
Relationships between Molecular Complexity, Biological Activity, and Structural Diversity
inferredcites →https://doi.org/10.1021/ci060117sopenalex-snapshot
On Outliers and Activity CliffsWhy QSAR Often Disappoints
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A Cluster-Based Strategy for Assessing the Overlap between Large Chemical Libraries and Its Application to a Recent Acquisition
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The Scaffold Tree − Visualization of the Scaffold Universe by Hierarchical Scaffold Classification
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Designing Compound Subsets: Comparison of Random and Rational Approaches Using Statistical Simulation
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Virtual Exploration of the Chemical Universe up to 11 Atoms of C, N, O, F: Assembly of 26.4 Million Structures (110.9 Million Stereoisomers) and Analysis for New Ring Systems, Stereochemistry, Physicochemical Properties, Compound Classes, and Drug Discovery
inferredcites →https://doi.org/10.1021/ci7004498openalex-snapshot
Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping
inferredcites →https://doi.org/10.1021/ci800302gopenalex-snapshot
Analysis of Neighborhood Behavior in Lead Optimization and Array Design
inferredcites →https://doi.org/10.1021/ci800426uopenalex-snapshot
Chemoinformatic Analysis of Combinatorial Libraries, Drugs, Natural Products, and Molecular Libraries Small Molecule Repository
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/ci950168hopenalex-snapshot
Molecular Diversity in Chemical Databases: Comparison of Medicinal Chemistry Knowledge Bases and Databases of Commercially Available Compounds
inferredcites →https://doi.org/10.1021/ci960039gopenalex-snapshot
Diversity Profiling and Design Using 3D Pharmacophores: Pharmacophore-Derived Queries (PDQ)
inferredcites →https://doi.org/10.1021/ci960361ropenalex-snapshot
Algorithm5: A Technique for Fuzzy Similarity Clustering of Chemical Inventories
inferredcites →https://doi.org/10.1021/ci960471yopenalex-snapshot
Similarity Measures for Rational Set Selection and Analysis of Combinatorial Libraries: The Diverse Property-Derived (DPD) Approach
inferredcites →https://doi.org/10.1021/ci9800211openalex-snapshot
Chemical Similarity Searching
inferredcites →https://doi.org/10.1021/ci980100copenalex-snapshot
An Efficient Implementation of Distance-Based Diversity Measures Based on k−d Trees
inferredcites →https://doi.org/10.1021/ci980107uopenalex-snapshot
Balancing Representativeness Against Diversity using Optimizable K-Dissimilarity and Hierarchical Clustering
inferredcites →https://doi.org/10.1021/ci980138popenalex-snapshot
Design and Diversity Analysis of Large Combinatorial Libraries Using Cell-Based Methods
inferredcites →https://doi.org/10.1021/ja902302hopenalex-snapshot
970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13
inferredcites →https://doi.org/10.1021/jm010137fopenalex-snapshot
One-Dimensional Molecular Representations and Similarity Calculations: Methodology and Validation
inferredcites →https://doi.org/10.1021/jm020155copenalex-snapshot
Do Structurally Similar Molecules Have Similar Biological Activity?
inferredcites →https://doi.org/10.1021/jm049032dopenalex-snapshot
HierS: Hierarchical Scaffold Clustering Using Topological Chemical Graphs
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/jm9602928openalex-snapshot
The Properties of Known Drugs. 1. Molecular Frameworks
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/jm970775ropenalex-snapshot
IcePick: A Flexible Surface-Based System for Molecular Diversity
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
inferredcites →https://doi.org/10.1023/a:1020837112154openalex-snapshot
Multiobjective optimization of combinatorial libraries
inferredcites →https://doi.org/10.1023/a:1020877402759openalex-snapshot
Current trends in lead discovery: Are we looking for the appropriate properties?
inferredcites →https://doi.org/10.1023/a:1027232610247openalex-snapshot
Novel software tools for chemical diversity
inferredcites →https://doi.org/10.1073/pnas.0503647102openalex-snapshot
Charting biologically relevant chemical space: A structural classification of natural products (SCONP)
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Hierarchical Grouping to Optimize an Objective Function
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Clustering Using a Similarity Measure Based on Shared Near Neighbors
inferredcites →https://doi.org/10.2174/156802606775193310openalex-snapshot
Diversity in Medicinal Chemistry Space

What points at this work

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

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MOLECULAR SIMILARITY ANALYSIS
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Enumeration and Visualization of Large Combinatorial Chemical Libraries
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Bioisosterism in Medicinal Chemistry
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Shaping a Screening File for Maximal Lead Discovery Efficiency and Effectiveness: Elimination of Molecular Redundancy
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How Diverse Are Diversity Assessment Methods? A Comparative Analysis and Benchmarking of Molecular Descriptor Space
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AI-Guided Design of MALDI Matrices: Exploring the Electron Transfer Chemical Space for Mass Spectrometric Analysis of Low-Molecular-Weight Compounds
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Molecular Similarity in Medicinal Chemistry
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SubMo-GNN: Property- and Structure-Aware Diverse Molecular Selection with Representation Learning and Mathematical Diverse-Selection Framework
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Peer Review #1 of "GRID-independent molecular descriptor analysis and molecular docking studies to mimic the binding hypothesis of γ-aminobutyric acid transporter 1 (GAT1) inhibitors (v0.1)"
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Peer Review #2 of "GRID-independent molecular descriptor analysis and molecular docking studies to mimic the binding hypothesis of γ-aminobutyric acid transporter 1 (GAT1) inhibitors (v0.1)"
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Peer Review #3 of "GRID-independent molecular descriptor analysis and molecular docking studies to mimic the binding hypothesis of γ-aminobutyric acid transporter 1 (GAT1) inhibitors (v0.1)"
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Peer Review #1 of "GRID-independent molecular descriptor analysis and molecular docking studies to mimic the binding hypothesis of γ-aminobutyric acid transporter 1 (GAT1) inhibitors (v0.2)"
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Peer Review #2 of "GRID-independent molecular descriptor analysis and molecular docking studies to mimic the binding hypothesis of γ-aminobutyric acid transporter 1 (GAT1) inhibitors (v0.2)"
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GRID-independent molecular descriptor analysis and molecular docking studies to mimic the binding hypothesis of γ-aminobutyric acid transporter 1 (GAT1) inhibitors
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