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GPU Accelerated Chemical Similarity Calculation for Compound Library Comparison
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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/qsar.200330831openalex-snapshot
Approaches to Measure Chemical Similarity – a Review
inferredcites →https://doi.org/10.1007/978-3-642-01970-8_95openalex-snapshot
Evaluating the Jaccard-Tanimoto Index on Multi-core Architectures
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Methods for mining HTS data
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Advancements in Molecular Dynamics Simulations of Biomolecules on Graphical Processing Units
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Quantum Chemistry on Graphics Processing Units
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Construction of a Bicyclic β-Benzyloxy and β-Hydroxy Amide Library through a Multicomponent Cyclization Reaction
inferredcites →https://doi.org/10.1021/ci100011zopenalex-snapshot
SIML: A Fast SIMD Algorithm for Calculating LINGO Chemical Similarities on GPUs and CPUs
inferredcites →https://doi.org/10.1021/ci700193uopenalex-snapshot
Data Mining a Small Molecule Drug Screening Representative Subset from NIH PubChem
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/ci800441copenalex-snapshot
Searching for Target-Selective Compounds Using Different Combinations of Multiclass Support Vector Machine Ranking Methods, Kernel Functions, and Fingerprint Descriptors
inferredcites →https://doi.org/10.1021/ci900337fopenalex-snapshot
GPU Accelerated Support Vector Machines for Mining High-Throughput Screening Data
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/ci950169+openalex-snapshot
Stigmata: An Algorithm To Determine Structural Commonalities in Diverse Datasets
inferredcites →https://doi.org/10.1021/ci960151eopenalex-snapshot
Clustering of Large Databases of Compounds: Using the MDL “Keys” as Structural Descriptors
inferredcites →https://doi.org/10.1021/ci9803381openalex-snapshot
Unsupervised Data Base Clustering Based on Daylight's Fingerprint and Tanimoto Similarity: A Fast and Automated Way To Cluster Small and Large Data Sets
inferredcites →https://doi.org/10.1021/jm00009a003openalex-snapshot
Measuring Diversity: Experimental Design of Combinatorial Libraries for Drug Discovery
inferredcites →https://doi.org/10.1021/jm020155copenalex-snapshot
Do Structurally Similar Molecules Have Similar Biological Activity?
inferredcites →https://doi.org/10.1023/a:1007937308615openalex-snapshot
Database diversity assessment: New ideas, concepts, and tools
inferredcites →https://doi.org/10.1038/nrd941openalex-snapshot
Integration of virtual and high-throughput screening
inferredcites →https://doi.org/10.1093/nar/gkp456openalex-snapshot
PubChem: a public information system for analyzing bioactivities of small molecules
inferredcites →https://doi.org/10.1517/17460441.2010.524924openalex-snapshot
Exploiting PubChem for virtual screening
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