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NIPALSTREE: A New Hierarchical Clustering Approach for Large Compound Libraries and Its Application to Virtual Screening
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Approaches to the Description and Prediction of the Binding Affinity of Small-Molecule Ligands to Macromolecular Receptors
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Virtual Screening for Bioactive Molecules
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A Mathematical Theory of Communication
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Collection of Bioactive Reference Compounds for Focused Library Design
inferredcites →https://doi.org/10.1021/ci0000631openalex-snapshot
LeadScope: Software for Exploring Large Sets of Screening Data
inferredcites →https://doi.org/10.1021/ci000384copenalex-snapshot
Unsupervised Forward Selection: A Method for Eliminating Redundant Variables
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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
inferredcites →https://doi.org/10.1021/ci010244iopenalex-snapshot
Analysis of Large Screening Data Sets via Adaptively Grown Phylogenetic-Like Trees
inferredcites →https://doi.org/10.1021/ci0102867openalex-snapshot
Differential Shannon Entropy as a Sensitive Measure of Differences in Database Variability of Molecular Descriptors
inferredcites →https://doi.org/10.1021/ci025586iopenalex-snapshot
Comparison of Ranking Methods for Virtual Screening in Lead-Discovery Programs
inferredcites →https://doi.org/10.1021/ci034231bopenalex-snapshot
Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures
inferredcites →https://doi.org/10.1021/ci049850eopenalex-snapshot
Ensemble Methods for Classification in Cheminformatics
inferredcites →https://doi.org/10.1021/ci049860fopenalex-snapshot
The Reduced Graph Descriptor in Virtual Screening and Data-Driven Clustering of High-Throughput Screening Data
inferredcites →https://doi.org/10.1021/ci049867xopenalex-snapshot
Enhancing the Effectiveness of Virtual Screening by Fusing Nearest Neighbor Lists: A Comparison of Similarity Coefficients
inferredcites →https://doi.org/10.1021/ci0500029openalex-snapshot
A Hierarchical Clustering Approach for Large Compound Libraries
inferredcites →https://doi.org/10.1021/ci050011hopenalex-snapshot
Database Clustering with a Combination of Fingerprint and Maximum Common Substructure Methods
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/ci960361ropenalex-snapshot
Algorithm5: A Technique for Fuzzy Similarity Clustering of Chemical Inventories
inferredcites →https://doi.org/10.1021/ci990423oopenalex-snapshot
Strategic Pooling of Compounds for High-Throughput Screening
inferredcites →https://doi.org/10.1021/jm031139yopenalex-snapshot
Fuzzy Pharmacophore Models from Molecular Alignments for Correlation-Vector-Based Virtual Screening
inferredcites →https://doi.org/10.1038/nrd1227openalex-snapshot
Ace revisited: A new target for structure-based drug design
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Docking and scoring in virtual screening for drug discovery: methods and applications
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Integration of virtual and high-throughput screening
inferredcites →https://doi.org/10.1093/bioinformatics/18.suppl_1.s111openalex-snapshot
Binary tree-structured vector quantization approach to clustering and visualizing microarray data
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An introduction to chemoinformatics
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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PLS‐trees®, a top‐down clustering approach
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NIPALSTREE: A New Hierarchical Clustering Approach for Large Compound Libraries and Its Application to Virtual Screening.
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GPCR Targeted Library Design: Novel Dopamine D3 Receptor Ligands
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Identification of small molecule aggregators from large compound libraries by support vector machines
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Development of Ligand‐based Big Data Deep Neural Network Models for Virtual Screening of Large Compound Libraries
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A Soft Hierarchical Algorithm for the Clustering of Multiple Bioactive Chemical Compounds
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Machine learning methods in drug design
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A support vector machines approach for virtual screening of active compounds of single and multiple mechanisms from large libraries at an improved hit-rate and enrichment factor
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The Often-Overlooked Power of Summary Statistics in Exploratory Data Analysis: Comparison of Pattern Recognition Entropy (PRE) to Other Summary Statistics and Introduction of Divided Spectrum-PRE (DS-PRE)
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Dedenser: A Python Package for Clustering and Downsampling Chemical Libraries
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Comparison of Combinatorial Clustering Methods on Pharmacological Data Sets Represented by Machine Learning-Selected Real Molecular Descriptors
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Clustering and Rule-Based Classifications of Chemical Structures Evaluated in the Biological Activity Space
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Development of a Spectral Clustering Method for the Analysis of Molecular Data Sets
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Evaluation of Virtual Screening Performance of Support Vector Machines Trained by Sparsely Distributed Active Compounds
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Toward an Improved Clustering of Large Data Sets Using Maximum Common Substructures and Topological Fingerprints
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SVM Model for Virtual Screening of Lck Inhibitors
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Virtual Screening of Abl Inhibitors from Large Compound Libraries by Support Vector Machines
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CFam: a chemical families database based on iterative selection of functional seeds and seed-directed compound clustering
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A Similarity‐based Data‐fusion Approach to the Visual Characterization and Comparison of Compound Databases
inferred← citeshttps://doi.org/10.1186/1471-2164-11-s4-s26openalex-snapshot
TSCC: Two-Stage Combinatorial Clustering for virtual screening using protein-ligand interactions and physicochemical features
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The development of a knowledge base for basic active structures: an example case of dopamine agonists
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Development and experimental test of support vector machines virtual screening method for searching Src inhibitors from large compound libraries
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IVSPlat 1.0: an integrated virtual screening platform with a molecular graphical interface
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Hierarchical Clustering of Large Databases and Classification of Antibiotics at High Noise Levels
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Discovery of Novel Dual Vegfr2 and Src Inhibitors Using a Multistep Virtual Screening Approach
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Artificial Intelligence-Based Drug Design and Discovery
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Mapping Chemical Diversity: Descriptor-Guided Clustering of Natural Products in the COCONUT Database
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