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Predicting Total Clearance in Humans from Chemical Structure

https://doi.org/10.1021/ci1000295
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What this work says

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

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The Molecular Connectivity Chi Indexes and Kappa Shape Indexes in Structure‐Property Modeling
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QSAR in Drug Design
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Prediction of Human Clearance from Animal Data and Molecular Structural Parameters using Multivariate Regression Analysis
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Interspecies Scaling of Biliary Excreted Drugs: A Comparison of Several Methods**The views expressed in this article are those of the author and do not reflect the official policy of the FDA. No official support or endorsement by the FDA is intended or should be inferred.
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Role of Fixed Coefficients and Exponents in the Prediction of Human Drug Clearance: How Accurate are the Predictions from One or Two Species?
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Prediction of Human Drug Clearance from Two Species: A Comparison of Several Allometric Methods
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Theoretical Versus Empirical Allometry: Facts Behind Theories Application to Pharmacokinetics
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Prediction of hERG Potassium Channel Blockade Using kNN‐QSAR and Local Lazy Regression Methods
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Allometric scaling of pharmacokinetic parameters in drug discovery: Can human CL, Vss and t1/2 be predicted fromin-vivo rat data?
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Estimating the starting dose for entry into humans: principles and practice
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Projection of Exposure and Efficacious Dose Prior to First-in-Human Studies: How Successful Have We Been?
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Highly discriminating distance-based topological index
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CRC Handbook of Chemistry and Physics
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Defining optimum lipophilicity and molecular weight ranges for drug candidates—Molecular weight dependent lower logD limits based on permeability
inferredcites →https://doi.org/10.1016/j.bmcl.2009.08.045openalex-snapshot
Using the Golden Triangle to optimize clearance and oral absorption
inferredcites →https://doi.org/10.1016/j.ejmech.2008.07.027openalex-snapshot
First-principle, structure-based prediction of hepatic metabolic clearance values in human
inferredcites →https://doi.org/10.1016/j.ejps.2009.12.007openalex-snapshot
Prediction of the in vitro intrinsic clearance determined in suspensions of human hepatocytes by using artificial neural networks
inferredcites →https://doi.org/10.1016/j.jmgm.2005.10.004openalex-snapshot
Quantitative structure–pharmacokinetic relationships for drug clearance by using statistical learning methods
inferredcites →https://doi.org/10.1016/j.jmgm.2009.08.002openalex-snapshot
Prediction of hepatic microsomal intrinsic clearance and human clearance values for drugs
inferredcites →https://doi.org/10.1016/s0024-3205(98)00525-6openalex-snapshot
Interspecies scaling of renally secreted drugs
inferredcites →https://doi.org/10.1021/ci025626iopenalex-snapshot
Assessing Model Fit by Cross-Validation
inferredcites →https://doi.org/10.1021/ci0342472openalex-snapshot
The Problem of Overfitting
inferredcites →https://doi.org/10.1021/ci049628+openalex-snapshot
k Nearest Neighbors QSAR Modeling as a Variational Problem: Theory and Applications
inferredcites →https://doi.org/10.1021/ci0501286openalex-snapshot
Three-Dimensional QSAR Using the k-Nearest Neighbor Method and Its Interpretation
inferredcites →https://doi.org/10.1021/ci050332topenalex-snapshot
A Fully Computational Model for Predicting Percutaneous Drug Absorption
inferredcites →https://doi.org/10.1021/ci060149fopenalex-snapshot
Melting Point Prediction Employing k -Nearest Neighbor Algorithms and Genetic Parameter Optimization
inferredcites →https://doi.org/10.1021/ci700157bopenalex-snapshot
y-Randomization and Its Variants in QSPR/QSAR
inferredcites →https://doi.org/10.1021/jm049111popenalex-snapshot
Judging the Significance of Multiple Linear Regression Models
inferredcites →https://doi.org/10.1021/jm900403jopenalex-snapshot
Physicochemical Determinants of Human Renal Clearance
inferredcites →https://doi.org/10.1021/jm9004658openalex-snapshot
In Silico Prediction of Volume of Distribution in Human Using Linear and Nonlinear Models on a 669 Compound Data Set
inferredcites →https://doi.org/10.1038/nrd1032openalex-snapshot
ADMET in silico modelling: towards prediction paradise?
inferredcites →https://doi.org/10.1039/b409813gopenalex-snapshot
Molecular similarity: a key technique in molecular informatics
inferredcites →https://doi.org/10.1080/00498250600683197openalex-snapshot
Prediction ofin vivodrug clearance fromin vitrodata. I: Impact of inter-individual variability
inferredcites →https://doi.org/10.1080/00498250600761662openalex-snapshot
Prediction of metabolic drug clearance in humans:In vitro–in vivoextrapolationvsallometric scaling
inferredcites →https://doi.org/10.1080/1062936032000169642openalex-snapshot
Performance of (consensus) kNN QSAR for predicting estrogenic activity in a large diverse set of organic compounds
inferredcites →https://doi.org/10.1124/dmd.107.016188openalex-snapshot
Interspecies Prediction of Human Drug Clearance Based on Scaling Data from One or Two Animal Species
inferredcites →https://doi.org/10.1124/dmd.108.020479openalex-snapshot
Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 670 Drug Compounds
inferredcites →https://doi.org/10.1177/0091270003043007002openalex-snapshot
Selection of the First-Time Dose in Humans: Comparison of Different Approaches Based on Interspecies Scaling of Clearance
inferredcites →https://doi.org/10.1177/0091270008320369openalex-snapshot
Estimation of Human Drug Clearance Using Multiexponential Techniques
inferredcites →https://doi.org/10.1177/0091270009333209openalex-snapshot
Prediction of Human Pharmacokinetics From Preclinical Information: Comparative Accuracy of Quantitative Prediction Approaches
inferredcites →https://doi.org/10.1208/s12248-009-9124-1openalex-snapshot
Prediction of Biliary Excretion in Rats and Humans Using Molecular Weight and Quantitative Structure–Pharmacokinetic Relationships
inferredcites →https://doi.org/10.1211/jpp.59.11.0002openalex-snapshot
Prediction of human pharmacokinetics — renal metabolic and excretion clearance
inferredcites →https://doi.org/10.1590/s0103-50532002000600002openalex-snapshot
Chemical similarity and biological activities
inferredcites →https://doi.org/10.2165/00003088-197904050-00003openalex-snapshot
Biliary Excretion of Drugs in Man
inferredcites →https://doi.org/10.2165/00003088-199936010-00001openalex-snapshot
The Pharmacokinetic Principles Behind Scaling from Preclinical Results to Phase I Protocols
inferredcites →https://doi.org/10.3109/00498259609052491openalex-snapshot
Interspecies scaling: predicting clearance of drugs in humans. Three different approaches

What points at this work

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

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Computational Approaches in Drug Biotransformation Studies: Metabolite Prediction
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Prediction of Pharmacokinetic Parameters
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Predicting ADME Properties of Chemicals
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In Silico Approaches for the Prediction of In Vivo Biotransformation Rates
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Predicting ADME Properties of Chemicals
inferred← citeshttps://doi.org/10.1007/s10822-011-9496-zopenalex-snapshot
DemQSAR: predicting human volume of distribution and clearance of drugs
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Correlation of elimination fraction area under the curve with total body clearance
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inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.3c00812openalex-snapshot
Prediction of Human Clearance Using In Silico Models with Reduced Bias
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.9b01294openalex-snapshot
Direct Comparison of Total Clearance Prediction: Computational Machine Learning Model versus Bottom-Up Approach Using In Vitro Assay
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In silico Prediction of Total Human Plasma Clearance
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Quantitative Structure–Activity Relationship Models of Clinical Pharmacokinetics: Clearance and Volume of Distribution
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Clearance Mechanism Assignment and Total Clearance Prediction in Human Based upon in Silico Models
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Application of In Silico, In Vitro and Preclinical Pharmacokinetic Data for the Effective and Efficient Prediction of Human Pharmacokinetics
inferred← citeshttps://doi.org/10.1021/mp400251kopenalex-snapshot
Quantitative Structure – Clearance Relationships of Acidic Drugs
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Chemical Similarity, Shape Matching and QSAR
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Evaluating physiochemical properties of FDA-approved orally administered drugs
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Correlation Between In Silico Physicochemical Characteristics of Drugs and Their Mean Residence Time in Human and Dog
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Quantitative Structure – Pharmacokinetic Relationships for Plasma Clearance of Basic Drugs with Consideration of the Major Elimination Pathway
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QUANTITATIVE STRUCTURE–PHARMACOKINETICS MODELING OF THE UNBOUND CLEARANCE FOR NEUTRAL DRUGS
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Integral Lipophilicity Studies with in Silico ADMET Parameter Analysis of Novel Pseudothiohydantoin Derivatives
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The Trends and Future Prospective of In Silico Models from the Viewpoint of ADME Evaluation in Drug Discovery
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