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Use of Structure−Activity Data To Compare Structure-Based Clustering Methods and Descriptors for Use in Compound Selection
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Advanced Computer‐Assisted Techniques in Drug Discovery
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A Comparison of Some Measures for the Determination of Inter‐Molecular Structural Similarity Measures of Inter‐Molecular Structural Similarity
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pK a Prediction for Organic Acids and Bases
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Efficient algorithms for divisive hierarchical clustering with the diameter criterion
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Journal of the American Statistical Association
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Similarity and clustering in chemical information systems
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Clustering a large number of compounds. 2. Using the connection machine
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Clustering a large number of compounds. 3. The limits of classification
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Clustering of chemical structures on the basis of two-dimensional similarity measures
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Similarity Searching and Clustering of Chemical-Structure Databases Using Molecular Property Data
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Simulation Analysis of Experimental Design Strategies for Screening Random Compounds as Potential New Drugs and Agrochemicals
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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
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Clustering a large number of compounds. 1. Establishing the method on an initial sample
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3DSEARCH: a system for three-dimensional substructure searching
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Conformational freedom in 3-D databases. 1. Techniques
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Automated conformational analysis and structure generation: algorithms for molecular perception
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An Efficient Design for Chemical Structure Searching. I. The Screens
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Selection of Descriptors According to Discrimination and Redundancy. Application to Chemical Structure Searching
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Experimental Algorithmic Generation of Articulated Index Entries from Natural Language Phrases at Chemical Abstracts Service
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Chemical space and molecular descriptors for QSAR studies
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Topical Chemical Space Relation to Biological Space
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The Use of Weighted 2D Fingerprints in Similarity-Based Virtual Screening
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Using remote sensing to estimate forage biomass and nutrient contents at different growth stages
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Combining multiple classifications of chemical structures using consensus clustering
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Strategies for lead discovery: Application of footprint similarity targeting HIVgp41
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Identification of small molecule inhibitors of botulinum neurotoxin serotype E via footprint similarity
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Footprint-based identification of viral entry inhibitors targeting HIVgp41
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Small molecule inhibitors of HIVgp41 N-heptad repeat trimer formation
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Assessment of structural diversity in combinatorial synthesis
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New directions in library design and analysis
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Combinations of fragment descriptors for improved prediction of CYP2C19 inhibitors
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Multistep virtual screening for rapid identification of G Protein-Coupled Receptors Kinase 2 inhibitors for heart failure treatment
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Multistep virtual screening based identification of homeodomain-interacting protein kinase 2 inhibitors: An opportunity for treating Chronic Kidney Disease
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Factors associated with partitioning behavior of persistent organic pollutants in a feto-maternal system: A multiple linear regression approach
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Exploring natural products potential: A similarity-based target prediction tool for natural products
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Similarity-based virtual screening using 2D fingerprints
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Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches
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Concepts and applications of chemical fingerprint for hit and lead screening
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A lattice-based approach for chemical structural retrieval
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From clustering to clustering ensemble selection: A review
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Clustering files of chemical structures using the Székely–Rizzo generalization of Ward's method
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Analysis and comparison of 2D fingerprints: Insights into database screening performance using eight fingerprint methods
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A cheminformatic study on chemical space characterization and diversity analysis of 5-LOX inhibitors
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Machine Learning in Materials Chemistry: An Invitation
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Self-adapt reservoir clusterization method to enhance robustness of well placement optimization
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How Does Learners' Prefer to Process Information in MOOCs? A Data-driven Study
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Topological quantum similarity measures: applications in QSAR
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Assessment of the performance of cluster analysis grouping using pharmacophores as molecular descriptors
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Identification of the bioactive conformation for mucin epitope peptides
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Improved in silico prediction of carcinogenic potency (TD50) and the risk specific dose (RSD) adjusted Threshold of Toxicological Concern (TTC) for genotoxic chemicals and pharmaceutical impurities
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Representative subset selection
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Molecular challenges in modern chemometrics
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Molecular diversity: how we measure it? Has it lived up to its promise?
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Exploratory chemometric analysis of the classification of pharmaceutical substances based on chromatographic data
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Chapter 28. Recent development in cheminformatics and chemogenomics
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Chapter 28. Recent Developments in Molecular Diversity: Computational Approaches to Combinatorial Chemistry
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