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Metric Validation and the Receptor-Relevant Subspace Concept
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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A Distance Function for Retrieval of Active Molecules from Complex Chemical Space Representations
inferred← citeshttps://doi.org/10.1021/ci060013hopenalex-snapshot
R-NN Curves: An Intuitive Approach to Outlier Detection Using a Distance Based Method
inferred← citeshttps://doi.org/10.1021/ci060083oopenalex-snapshot
Mapping Algorithms for Molecular Similarity Analysis and Ligand-Based Virtual Screening: Design of DynaMAD and Comparison with MAD and DMC
inferred← citeshttps://doi.org/10.1021/ci3000216openalex-snapshot
Harvesting Classification Trees for Drug Discovery
inferred← citeshttps://doi.org/10.1021/ci400469uopenalex-snapshot
How Diverse Are Diversity Assessment Methods? A Comparative Analysis and Benchmarking of Molecular Descriptor Space
inferred← citeshttps://doi.org/10.1021/ci600280bopenalex-snapshot
Bayesian Interpretation of a Distance Function for Navigating High-Dimensional Descriptor Spaces
inferred← citeshttps://doi.org/10.1021/ci600334uopenalex-snapshot
An Efficient in Silico Screening Method Based on the Protein−Compound Affinity Matrix and Its Application to the Design of a Focused Library for Cytochrome P450 (CYP) Ligands
inferred← citeshttps://doi.org/10.1021/ci600383vopenalex-snapshot
Sharing Chemical Information without Sharing Chemical Structure
inferred← citeshttps://doi.org/10.1021/ci700283sopenalex-snapshot
Statistical Confidence for Variable Selection in QSAR Models via Monte Carlo Cross-Validation
inferred← citeshttps://doi.org/10.1021/ci800106eopenalex-snapshot
Design and Exploration of Target-Selective Chemical Space Representations
inferred← citeshttps://doi.org/10.1021/ci990064xopenalex-snapshot
Quasi-orthogonal Basis Sets of Molecular Graph Descriptors as a Chemical Diversity Measure
inferred← citeshttps://doi.org/10.1021/ci990129wopenalex-snapshot
Comparison of Weighting Schemes for Molecular Graph Descriptors: Application in Quantitative Structure−Retention Relationship Models for Alkylphenols in Gas−Liquid Chromatography
inferred← citeshttps://doi.org/10.1021/ci990437uopenalex-snapshot
Molecular Dataset Diversity Indices and Their Applications to Comparison of Chemical Databases and QSAR Analysis
inferred← citeshttps://doi.org/10.1021/co100033mopenalex-snapshot
Compound Acquisition and Prioritization Algorithm for Constructing Structurally Diverse Compound Libraries
inferred← citeshttps://doi.org/10.1021/co2000289openalex-snapshot
Application of 6,7-Indole Aryne Cycloaddition and Pd(0)-Catalyzed Suzuki–Miyaura and Buchwald–Hartwig Cross-Coupling Reactions for the Preparation of Annulated Indole Libraries
inferred← citeshttps://doi.org/10.1021/co200093copenalex-snapshot
Triazole-Containing Isothiazolidine 1,1-Dioxide Library Synthesis: One-Pot, Multi-Component Protocols for Small Molecular Probe Discovery
inferred← citeshttps://doi.org/10.1021/co300049uopenalex-snapshot
Automated Synthesis of a Library of Triazolated 1,2,5-Thiadiazepane 1,1-Dioxides via a Double Aza-Michael Strategy
inferred← citeshttps://doi.org/10.1021/co300159gopenalex-snapshot
Solution-Phase Synthesis of a Diverse Library of Benzisoxazoles Utilizing the [3 + 2] Cycloaddition of in Situ-Generated Nitrile Oxides and Arynes
inferred← citeshttps://doi.org/10.1021/jm040084copenalex-snapshot
A Screening Library for Peptide Activated G-Protein Coupled Receptors. 1. The Test Set
inferred← citeshttps://doi.org/10.1021/jm0493515openalex-snapshot
Hit-Directed Nearest-Neighbor Searching
inferred← citeshttps://doi.org/10.1021/jm049508topenalex-snapshot
Cytotoxicity of cis-Platinum(II) Conjugate Models. The Effect of Chelating Arms and Leaving Groups on Cytotoxicity: A Quantitative Structure−Activity Relationship Approach
inferred← citeshttps://doi.org/10.1021/jm050480aopenalex-snapshot
Classification of Chemical Compounds by Protein−Compound Docking for Use in Designing a Focused Library
inferred← citeshttps://doi.org/10.1021/jm051110popenalex-snapshot
Determination and Mapping of Activity-Specific Descriptor Value Ranges for the Identification of Active Compounds
inferred← citeshttps://doi.org/10.1021/jo201562fopenalex-snapshot
Estimation of Mayr Electrophilicity with a Quantitative Structure–Property Relationship Approach Using Empirical and DFT Descriptors
inferred← citeshttps://doi.org/10.1021/mp100279dopenalex-snapshot
Combinatorial QSAR Modeling of Human Intestinal Absorption
inferred← citeshttps://doi.org/10.1021/mp900217xopenalex-snapshot
Classification of Cytochrome P450 Activities Using Machine Learning Methods
inferred← citeshttps://doi.org/10.1021/ol201962nopenalex-snapshot
A Modular Reaction Pairing Approach to the Diversity-Oriented Synthesis of Fused- and Bridged-Polycyclic Sultams
inferred← citeshttps://doi.org/10.1021/tx0497806openalex-snapshot
Structure−Activity Models for Contact Sensitization
inferred← citeshttps://doi.org/10.1023/a:1020811805001openalex-snapshot
An overview of the diversity represented in commercially-available databases
inferred← citeshttps://doi.org/10.1023/a:1021363906868openalex-snapshot
An overview of the diversity represented in commercially-available databases
inferred← citeshttps://doi.org/10.1023/a:1025358319677openalex-snapshot
In silico ADME/Tox: why models fail
inferred← citeshttps://doi.org/10.1023/b:modi.0000006537.06541.8aopenalex-snapshot
A reagent-based strategy for the design of large combinatorial libraries: A preliminary experimental validation
inferred← citeshttps://doi.org/10.1038/clpt.2009.248openalex-snapshot
Prediction of Adverse Drug Reactions Using Decision Tree Modeling
inferred← citeshttps://doi.org/10.1038/nrd791openalex-snapshot
Combinatorial informatics in the post-genomics era
inferred← citeshttps://doi.org/10.1038/nrd941openalex-snapshot
Integration of virtual and high-throughput screening
inferred← citeshttps://doi.org/10.1038/s41598-021-90690-wopenalex-snapshot
Comprehensive machine learning based study of the chemical space of herbicides
inferred← citeshttps://doi.org/10.1039/b927161aopenalex-snapshot
Reagent based DOS: A “Click, Click, Cyclize” strategy to probe chemical space
inferred← citeshttps://doi.org/10.1039/d2cp03281copenalex-snapshot
A machine learning approach for predicting the fluorination strength of electrophilic fluorinating reagents
inferred← citeshttps://doi.org/10.1039/d3cp01428bopenalex-snapshot
Prediction of toluene/water partition coefficients in the SAMPL9 blind challenge: assessment of machine learning and IEF-PCM/MST continuum solvation models
inferred← citeshttps://doi.org/10.1039/d3ra07322jopenalex-snapshot
MolToxPred: small molecule toxicity prediction using machine learning approach
inferred← citeshttps://doi.org/10.1080/07391102.2023.2235008openalex-snapshot
QSPR study of viscoplastic properties of peptide-based hydrogels
inferred← citeshttps://doi.org/10.1080/10826076.2017.1364264openalex-snapshot
Prediction of liquid chromatography retention times of erectile dysfunction drugs and analogues using chemometric approaches
inferred← citeshttps://doi.org/10.1098/rsif.2013.0860openalex-snapshot
2P2I HUNTER : a tool for filtering orthosteric protein–protein interaction modulators via a dedicated support vector machine
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