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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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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Classification Structure-Activity Relations (C-SAR) in Prediction of Human Intestinal Absorption

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On the recognition of mammalian microsomal cytochrome P450 substrates and their characteristics

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Pharmaceutical profiling in drug discovery

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Visualization of Large-Scale Aqueous Solubility Data Using a Novel Hierarchical Data Visualization Technique

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Analysis of a Large Structure/Biological Activity Data Set Using Recursive Partitioning

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Insights for Human Ether-a-Go-Go-Related Gene Potassium Channel Inhibition Using Recursive Partitioning and Kohonen and Sammon Mapping Techniques

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Summary of information on human CYP enzymes: human P450 metabolism data

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TViews: An Extensible Architecture for Multiuser Digital Media Tables

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Hierarchical visualization of network intrusion detection data

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Quantitative Drug Interactions Prediction System (Q-DIPS)

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Multiobjective Optimization for Drug Discovery

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Advances in Multiobjective Optimization for Drug Discovery and Development

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In SilicoADME/Tox Predictions

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ChemInform Abstract: 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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Bilinear Model for the Size‐Dependency of the CYP3A4 Inhibitory Activity of Structurally Diverse Compounds

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Drug Design with Machine Learning

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Chemical Space: Missing Pieces in Cheminformatics

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In Silico Prediction of Major Clearance Pathways of Drugs among 9 Routes with Two-Step Support Vector Machines

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A novel multi-dimensional visualization technique for understanding the design parameters of drug formulations

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Evolving molecules using multi-objective optimization: applying to ADME/Tox

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Chapter 5 Recent Advances on in silico ADME Modeling

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Hierarchical Mechanistic Modeling of Complex Toxicity Endpoints from Public Concentration–Response Data

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Automated Information Extraction and Structure−Activity Relationship Analysis of Cytochrome P450 Substrates

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Comparison of Multilabel and Single-Label Classification Applied to the Prediction of the Isoform Specificity of Cytochrome P450 Substrates

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Integrated in Silico−in Vitro Strategy for Addressing Cytochrome P450 3A4 Time-Dependent Inhibition

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New insights into the structural characteristics and functional relevance of the human cytochrome P450 2D6 enzyme

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Effects of genetic polymorphism of drug-metabolizing enzymes on the plasma concentrations of antiepileptic drugs in Chinese population

inferred← citeshttps://doi.org/10.1111/j.1747-0285.2009.00791.xopenalex-snapshot

QSAR Studies of CYP2D6 Inhibitor Aryloxypropanolamines Using 2D and 3D Descriptors

inferred← citeshttps://doi.org/10.1111/j.1747-0285.2011.01137.xopenalex-snapshot

Optimizing QSAR Models for Predicting Ligand Binding to the Drug‐Metabolizing Cytochrome P450 Isoenzyme CYP2D6

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In Silico Classification of Major Clearance Pathways of Drugs with Their Physiochemical Parameters

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Using Open Source Computational Tools for Predicting Human Metabolic Stability and Additional Absorption, Distribution, Metabolism, Excretion, and Toxicity Properties

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In Silico Prediction of Major Drug Clearance Pathways by Support Vector Machines with Feature-Selected Descriptors

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Activity-Limiting Role of Molecular Size: Size-Dependency of Maximum Activity for P450 Inhibition as Revealed by qHTS Data

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The FDA-Approved Drug Cobicistat Synergizes with Remdesivir To Inhibit SARS-CoV-2 Replication In Vitro and Decreases Viral Titers and Disease Progression in Syrian Hamsters

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The use of machine learning and nonlinear statistical tools for ADME prediction

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Structure-Activity Relationship Modeling for Predicting Interactions with Pregnane X Receptor by Recursive Partitioning

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Survey of Machine Learning Techniques for Prediction of the Isoform Specificity of Cytochrome P450 Substrates

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Desirability-Based Multi-Objective QSAR in Drug Discovery

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Evolutionary Computation and QSAR Research

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