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Analysis of a Large Structure/Biological Activity Data Set Using Recursive Partitioning
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Exploration of Cluster Structure−Activity Relationship Analysis in Efficient High-Throughput Screening
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Novel Hierarchical Classification and Visualization Method for Multiobjective Optimization of Drug Properties: Application to Structure−Activity Relationship Analysis of Cytochrome P450 Metabolism
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Mining Statistically Significant Molecular Substructures for Efficient Molecular Classification
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A Model-Based Ensembling Approach for Developing QSARs
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Classification of Kinase Inhibitors Using a Bayesian Model
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Acyl Sulfonamide Anti-Proliferatives: Benzene Substituent Structure−Activity Relationships for a Novel Class of Antitumor Agents
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PostDOCK: A Structural, Empirical Approach to Scoring Protein Ligand Complexes
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Determination and Mapping of Activity-Specific Descriptor Value Ranges for the Identification of Active Compounds
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Recursive Partitioning for the Prediction of Cytochromes P450 2D6 and 1A2 Inhibition: Importance of the Quality of the Dataset
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Molecular Similarity in Medicinal Chemistry
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Warmr: a data mining tool for chemical data
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Integration of virtual and high-throughput screening
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Chemogenomics: an emerging strategy for rapid target and drug discovery
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Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening
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Analysis of High-Dimensional Structure-Activity Screening Datasets Using the Optimal Bit String Tree
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Structure-based QSAR, molecule design and bioassays of protease-activated receptor 1 inhibitors
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Recursive Partitioning Analysis of μ-Opiate Receptor High Throughput Screening Results
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A modified uncorrelated linear discriminant analysis model coupled with recursive feature elimination for the prediction of bioactivity
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Fragment-based prediction of cytochromes P450 2D6 and 1A2 inhibition by recursive partitioning
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Anin silicoensemble method for lead discovery: decision forest
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Detection of water pipeline leakage based on random forest
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Chemical substructures that enrich for biological activity
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A bibliometric analysis of the literature of chemoinformatics
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A workflow system for virtual screening in cancer chemoprevention
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Application of machine learning approaches on quantitative structure activity relationships
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Frequent sub-structure-based approaches for classifying chemical compounds
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Molecular Classification Using Hyperdimensional Graph Classification
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Frequent substructure-based approaches for classifying chemical compounds
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A combined drug discovery strategy based on machine learning and molecular docking
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Prediction of Organ Toxicity Endpoints by QSAR Modeling Based on Precise Chemical‐Histopathology Annotations
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Quick and dirty quantum predictions with FIRMplus
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Rose Bengal Staining of the Temporal Conjunctiva Differentiates Sjögren's Syndrome from Keratoconjunctivitis Sicca
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Practical Approaches to Efficient Screening: Information-Rich Screening Protocol
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“Plate Cherry Picking”: A Novel Semi-Sequential Screening Paradigm for Cheaper, Faster, Information-Rich Compound Selection
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Developing and validating predictive decision tree models from mining chemical structural fingerprints and high–throughput screening data in PubChem
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Statistical Design of Pools Using Optimal Coverage and Minimal Collision
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A Comparison of Node-Splitting Rules in Recursive Partitioning Analysis of Multivariate Quantitative Structure Activity Data
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Mining Emerging Patterns for Activity Recognition
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Ensembling classification models based on phalanxes of variables with applications in drug discovery
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Sequential Approach for Identifying Lead Compounds in Large Chemical Databases
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Application of Rough Set Theory to High Throughput Screening Data for Rational Selection of Lead Compounds
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Partitioning in Binary-Transformed Chemical Descriptor Spaces
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Using Recursive Partitioning Analysis to Evaluate Compound Selection Methods
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Recursive Partitioning Analysis of Complex Disease Pharmacogenetic Studies. I. Motivation and Overview
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Mining large heterogeneous data sets in drug discovery
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Neural computing in pharmaceutical products and process development
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Structure-activity relationship approaches and applications
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Integration of Virtual and High Throughput Screening in Lead Discovery Settings
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Application of High-Throughput, Molecular-Targeted Screening to Anticancer Drug Discovery
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Predicting Monoamine Oxidase Inhibitory Activity Through Ligand-Based Models
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A Combination Method of the Tanimoto Coefficient and Proximity Measure of Random Forest for Compound Activity Prediction
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ChemModLab: A Web-Based Cheminformatics Modeling Laboratory
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Quantitative Prediction on the Enantioselectivity of Multiple Chiral Iodoarene Scaffolds Based on Whole Geometry
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An Improved Comparison of Chemometric Analyses for the Identification of Acids and Bases With Colorimetric Sensor Arrays
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New methods of multiscale chemical space analysis : visualization of structure-activity relationships and structural pattern extraction
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