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Library Enhancement through the Wisdom of Crowds
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Atomic Physicochemical Parameters for Three‐Dimensional Structure‐Directed Quantitative Structure‐Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity
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Selection criteria for drug‐like compounds
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ConsDock: A new program for the consensus analysis of protein–ligand interactions
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A Decision-Theoretic Generalization of On-Line Learning and an Application to Boosting
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Combination of molecular similarity measures using data fusion
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A desicion-theoretic generalization of on-line learning and an application to boosting
inferredcites →https://doi.org/10.1007/bf00123998openalex-snapshot
Enhancing the diversity of a corporate database using chemical database clustering and analysis
inferredcites →https://doi.org/10.1007/s10822-006-9099-2openalex-snapshot
Structure and reaction based evaluation of synthetic accessibility
inferredcites →https://doi.org/10.1016/s0169-409x(00)00129-0openalex-snapshot
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1
inferredcites →https://doi.org/10.1016/s1093-3263(00)00063-2openalex-snapshot
Kolmogorov-Smirnov statistic and its application in library design
inferredcites →https://doi.org/10.1016/s1359-6446(03)02740-5openalex-snapshot
Chemical substructures in drug discovery
inferredcites →https://doi.org/10.1021/ci000150topenalex-snapshot
Comparison of the NCI Open Database with Seven Large Chemical Structural Databases
inferredcites →https://doi.org/10.1021/ci000392topenalex-snapshot
Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices
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Is There a Difference between Leads and Drugs? A Historical Perspective
inferredcites →https://doi.org/10.1021/ci0202990openalex-snapshot
Correlation between the Glass Transition Temperatures and Repeating Unit Structure for High Molecular Weight Polymers
inferredcites →https://doi.org/10.1021/ci0203702openalex-snapshot
On the Use of Neural Network Ensembles in QSAR and QSPR
inferredcites →https://doi.org/10.1021/ci025596jopenalex-snapshot
Combination of Fingerprint-Based Similarity Coefficients Using Data Fusion
inferredcites →https://doi.org/10.1021/ci034013iopenalex-snapshot
Predicting the Genotoxicity of Secondary and Aromatic Amines Using Data Subsetting To Generate a Model Ensemble
inferredcites →https://doi.org/10.1021/ci0341565openalex-snapshot
2D QSAR Consensus Prediction for High-Throughput Virtual Screening. An Application to COX-2 Inhibition Modeling and Screening of the NCI Database
inferredcites →https://doi.org/10.1021/ci050296yopenalex-snapshot
The Use of Consensus Scoring in Ligand-Based Virtual Screening
inferredcites →https://doi.org/10.1021/ci060003gopenalex-snapshot
Prediction of Biological Targets for Compounds Using Multiple-Category Bayesian Models Trained on Chemogenomics Databases
inferredcites →https://doi.org/10.1021/ci200054uopenalex-snapshot
Single R-Group Polymorphisms (SRPs) and R-Cliffs: An Intuitive Framework for Analyzing and Visualizing Activity Cliffs in a Single Analog Series
inferredcites →https://doi.org/10.1021/ci600219nopenalex-snapshot
A Cluster-Based Strategy for Assessing the Overlap between Large Chemical Libraries and Its Application to a Recent Acquisition
inferredcites →https://doi.org/10.1021/ci700267wopenalex-snapshot
Advanced Biological and Chemical Discovery (ABCD): Centralizing Discovery Knowledge in an Inherently Decentralized World
inferredcites →https://doi.org/10.1021/ci800379qopenalex-snapshot
Characterization of Activity Landscapes Using 2D and 3D Similarity Methods: Consensus Activity Cliffs
inferredcites →https://doi.org/10.1021/ci900264nopenalex-snapshot
Enhanced SAR Maps: Expanding the Data Rendering Capabilities of a Popular Medicinal Chemistry Tool
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/ci960463hopenalex-snapshot
Rapid Quantification of Molecular Diversity for Selective Database Acquisition
inferredcites →https://doi.org/10.1021/ci9700337openalex-snapshot
Stochastic Algorithms for Maximizing Molecular Diversity
inferredcites →https://doi.org/10.1021/ci9702858openalex-snapshot
Experimental Designs for Selecting Molecules from Large Chemical Databases
inferredcites →https://doi.org/10.1021/ci980109eopenalex-snapshot
Molecular Diversity and Representativity in Chemical Databases
inferredcites →https://doi.org/10.1021/ci990428lopenalex-snapshot
Bit-String Methods for Selective Compound Acquisition
inferredcites →https://doi.org/10.1021/jm0303195openalex-snapshot
Classification of Kinase Inhibitors Using a Bayesian Model
inferredcites →https://doi.org/10.1021/jm049740zopenalex-snapshot
Assessment of the Consistency of Medicinal Chemists in Reviewing Sets of Compounds
inferredcites →https://doi.org/10.1021/jm070845mopenalex-snapshot
SAR Maps: A New SAR Visualization Technique for Medicinal Chemists
inferredcites →https://doi.org/10.1021/jm1004495openalex-snapshot
Scaffold Explorer: An Interactive Tool for Organizing and Mining Structure−Activity Data Spanning Multiple Chemotypes
inferredcites →https://doi.org/10.1021/jm990352kopenalex-snapshot
Consensus Scoring: A Method for Obtaining Improved Hit Rates from Docking Databases of Three-Dimensional Structures into Proteins
inferredcites →https://doi.org/10.1023/a:1007937308615openalex-snapshot
Database diversity assessment: New ideas, concepts, and tools
inferredcites →https://doi.org/10.1023/a:1008752200506openalex-snapshot
Combination of molecular similarity measures using data fusion
inferredcites →https://doi.org/10.1023/a:1020837112154openalex-snapshot
Multiobjective optimization of combinatorial libraries
inferredcites →https://doi.org/10.1038/nchembio0709-441openalex-snapshot
A crowdsourcing evaluation of the NIH chemical probes
inferredcites →https://doi.org/10.1038/nrd2988-c1openalex-snapshot
Broadening access to electronic healthcare databases
inferredcites →https://doi.org/10.1080/01621459.1963.10500845openalex-snapshot
Hierarchical Grouping to Optimize an Objective Function
inferredcites →https://doi.org/10.1111/j.1747-0285.2006.00379.xopenalex-snapshot
A QSAR Model of hERG Binding Using a Large, Diverse, and Internally Consistent Training Set
inferredcites →https://doi.org/10.1142/9789814447331_0053openalex-snapshot
Compound Acquisition Strategies
inferredcites →https://doi.org/10.1147/rd.453.0545openalex-snapshot
Multiobjective optimization of combinatorial libraries
inferredcites →https://doi.org/10.5860/choice.42-1645openalex-snapshot
The wisdom of crowds: why the many are smarter than the few and how collective wisdom shapes business, economies, societies and nations
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9781118771723.ch1openalex-snapshot
Elements for the Development of Strategies for Compound Library Enhancement
inferred← citeshttps://doi.org/10.1002/9781118771723.ch3openalex-snapshot
Access to Compound Collections
inferred← citeshttps://doi.org/10.1002/chem.202300420openalex-snapshot
Breaking the DFT Energy Bias Caused by Intramolecular Hydrogen‐Bonding Interactions with MESSI, A Structural Elucidation Method Inspired by Wisdom of Crowd Theory**
inferred← citeshttps://doi.org/10.1002/minf.201200126openalex-snapshot
Integrated One‐Against‐One Classifiers as Tools for Virtual Screening of Compound Databases: A Case Study with CNS Inhibitors
inferred← citeshttps://doi.org/10.1002/minf.201200154openalex-snapshot
A Crowd‐Based Process and Tool for HTS Hit Triage
inferred← citeshttps://doi.org/10.1002/minf.201700119openalex-snapshot
Protocols for the Design of Kinase‐focused Compound Libraries
inferred← citeshttps://doi.org/10.1002/pra2.2017.14505401068openalex-snapshot
Incorporating Values Sensitive Design into Crowdsourcing Methodologies for Knowledge Collaboration
inferred← citeshttps://doi.org/10.1002/pst.1665openalex-snapshot
Impact of selection bias on the evaluation of clusters of chemical compounds in the drug discovery process
inferred← citeshttps://doi.org/10.1002/sim.6459openalex-snapshot
A new modeling approach for quantifying expert opinion in the drug discovery process
inferred← citeshttps://doi.org/10.1007/s10822-016-9998-9openalex-snapshot
Computational chemistry at Janssen
inferred← citeshttps://doi.org/10.1016/j.drudis.2017.05.013openalex-snapshot
Industrial medicinal chemistry insights: neuroscience hit generation at Janssen
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Is chemical synthetic accessibility computationally predictable for drug and lead-like molecules? A comparative assessment between medicinal and computational chemists
inferred← citeshttps://doi.org/10.1016/j.yrtph.2020.104834openalex-snapshot
Evaluating chemical similarity as a measure to identify potential substances of very high concern
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c02048openalex-snapshot
Low-Cost, High-Accuracy Reactivity Modeling: Integrating Genetic Algorithms and Machine Learning with Multilevel DFT Calculations
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00258openalex-snapshot
An Analysis of Different Components of a High-Throughput Screening Library
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00941openalex-snapshot
Accelerating Lead Identification by High Throughput Virtual Screening: Prospective Case Studies from the Pharmaceutical Industry
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01974openalex-snapshot
A Prospective Virtual Screening Study: Enriching Hit Rates and Designing Focus Libraries To Find Inhibitors of PI3Kδ and PI3Kγ
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6b01837openalex-snapshot
Sustainable Practices in Medicinal Chemistry Part 2: Green by Design
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.9b01439openalex-snapshot
Discovery of a Gut-Restricted JAK Inhibitor for the Treatment of Inflammatory Bowel Disease
inferred← citeshttps://doi.org/10.1021/ci300461aopenalex-snapshot
Broad Coverage of Commercially Available Lead-like Screening Space with Fewer than 350,000 Compounds
inferred← citeshttps://doi.org/10.1021/ci5001778openalex-snapshot
Modeling a Crowdsourced Definition of Molecular Complexity
inferred← citeshttps://doi.org/10.1021/ci500445uopenalex-snapshot
Computational Prediction and Validation of an Expert’s Evaluation of Chemical Probes
inferred← citeshttps://doi.org/10.1038/nrd3646openalex-snapshot
Crowd-based enhancement of chemical diversity
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mQC: A Heuristic Quality-Control Metric for High-Throughput Drug Combination Screening
inferred← citeshttps://doi.org/10.1039/c3mb25546hopenalex-snapshot
Social networks to biological networks: systems biology of Mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1039/c4cc05388eopenalex-snapshot
Highly efficient and selective phosphorylation of amino acid derivatives and polyols catalysed by 2-aryl-4-(dimethylamino)pyridine-N-oxides – towards kinase-like reactivity
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A computational approach yields selective inhibitors of human excitatory amino acid transporter 2 (EAAT2)
inferred← citeshttps://doi.org/10.1186/1475-2875-13-190openalex-snapshot
Screening and hit evaluation of a chemical library against blood-stage Plasmodium falciparum
inferred← citeshttps://doi.org/10.1186/1758-2946-6-5openalex-snapshot
The use of 2D fingerprint methods to support the assessment of structural similarity in orphan drug legislation
inferred← citeshttps://doi.org/10.1186/s13321-021-00556-6openalex-snapshot
Individual and collective human intelligence in drug design: evaluating the search strategy
inferred← citeshttps://doi.org/10.1214/14-aoas772openalex-snapshot
A permutational-splitting sample procedure to quantify expert opinion on clusters of chemical compounds using high-dimensional data
inferred← citeshttps://doi.org/10.1371/journal.pone.0062906openalex-snapshot
The Open Access Malaria Box: A Drug Discovery Catalyst for Neglected Diseases
inferred← citeshttps://doi.org/10.26434/chemrxiv-2021-9nhm1-v2openalex-snapshot
Sanitize It Yourself: Web-based molecular sanitization for machine-generated chemical structures
inferred← citeshttps://doi.org/10.26434/chemrxiv.13354328openalex-snapshot
Individual & Collective Human Intelligence in Drug Design: Evaluating the Search Strategy
inferred← citeshttps://doi.org/10.3390/ijms23116114openalex-snapshot
Molecular Similarity Perception Based on Machine-Learning Models
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Additional file 1 of Individual and collective human intelligence in drug design: evaluating the search strategy
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