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S6.3 - Application of in silico DMPK in drug discovery and development

Drug metabolism and pharmacokinetics, 2020, Vol.35 (1), p.S12-S12

Broccatelli, Fabio

2020

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Best of Both Worlds: On the Complementarity of Ligand-Based and Structure-Based Virtual Screening

Journal of chemical information and modeling, 2014-06, Vol.54 (6), p.1634-1641

2014

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Selective PROTAC-mediated degradation of SMARCA2 is efficacious in SMARCA4 mutant cancers

Nature communications, 2022-11, Vol.13 (1), p.6814-6814, Article 6814

2022

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Improving the prediction of the brain disposition for orally administered drugs using BDDCS

Advanced drug delivery reviews, 2012-01, Vol.64 (1), p.95-109

2012

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Strategies to optimize drug half-life in lead candidate identification

Expert opinion on drug discovery, 2019-03, Vol.14 (3), p.221-230

2019

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Development of Liposome Systems for Enhancing the PK Properties of Bivalent PROTACs

Pharmaceutics, 2023-08, Vol.15 (8), p.2098

2023

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Comparing mechanistic and pre-clinical predictions of volume of distribution on a large set of drugs

Drug metabolism and pharmacokinetics, 2018-01, Vol.33 (1), p.S65-S65

2018

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QSAR Models for P‑Glycoprotein Transport Based on a Highly Consistent Data Set

Journal of chemical information and modeling, 2012-09, Vol.52 (9), p.2462-2470

Broccatelli, Fabio

2012

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Transporter-Mediated Efflux Influences CNS Side Effects: ABCB1, from Antitarget to Target

Molecular informatics, 2010-01, Vol.29 (1-2), p.16-26

2010

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BDDCS Applied to Over 900 Drugs

The AAPS journal, 2011-12, Vol.13 (4), p.519-547

2011

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Evaluation of Tissue Binding in Three Tissues across Five Species and Prediction of Volume of Distribution from Plasma Protein and Tissue Binding with an Existing Model

Drug metabolism and disposition, 2021-04, Vol.49 (4), p.330-336

2021

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Why Decreasing Lipophilicity Alone Is Often Not a Reliable Strategy for Extending IV Half-life

ACS medicinal chemistry letters, 2018-06, Vol.9 (6), p.522-527

2018

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Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces

Molecular informatics, 2022-08, Vol.41 (8), p.e2100321-n/a

2022

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Comparing Mechanistic and Preclinical Predictions of Volume of Distribution on a Large Set of Drugs

Pharmaceutical research, 2018-04, Vol.35 (4), p.87-11, Article 87

2018

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Application of Empirical Scalars To Enable Early Prediction of Human Hepatic Clearance Using In Vitro-In Vivo Extrapolation in Drug Discovery: An Evaluation of 173 Drugs

Drug metabolism and disposition, 2022-08, Vol.50 (8), p.1053-1063

2022

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Application of Mechanistic Multiparameter Optimization and Large-Scale In Vitro to In Vivo Pharmacokinetics Correlations to Small-Molecule Therapeutic Projects

Molecular pharmaceutics, 2024-09, Vol.21 (9), p.4312-4323

2024

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In Silico Absorption, Distribution, Metabolism, Excretion, and Pharmacokinetics (ADME-PK): Utility and Best Practices. An Industry Perspective from the International Consortium for Innovation through Quality in Pharmaceutical Development

Journal of medicinal chemistry, 2017-11, Vol.60 (22), p.9097-9113

2017

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A Novel Approach for Predicting P-Glycoprotein (ABCB1) Inhibition Using Molecular Interaction Fields

Journal of medicinal chemistry, 2011-03, Vol.54 (6), p.1740-1751

2011

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BDDCS Class Prediction for New Molecular Entities

Molecular pharmaceutics, 2012-03, Vol.9 (3), p.570-580

2012

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When Cofactors Aren’t X Factors: Functional Groups That Are Labile in Human Liver Microsomes in the Absence of NADPH

ACS medicinal chemistry letters, 2022-04, Vol.13 (4), p.727-733

2022

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Balanced Permeability Index: A Multiparameter Index for Improved In Vitro Permeability

ACS medicinal chemistry letters, 2024-04, Vol.15 (4), p.457-462

2024

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Correction to “Prediction of Fraction Unbound in Microsomal and Hepatocyte Incubations: A Comparison of Methods across Industry Datasets”

Molecular pharmaceutics, 2019-11, Vol.16 (11), p.4755-4755

2019

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QSAR Modeling and Data Mining Link Torsades de Pointes Risk to the Interplay of Extent of Metabolism, Active Transport, and hERG Liability

Molecular pharmaceutics, 2012-08, Vol.9 (8), p.2290-2301

2012

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Computational analysis of kinase inhibitor selectivity using structural knowledge

Bioinformatics, 2019-01, Vol.35 (2), p.235-242

2019

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S6.3 - Application of in silico DMPK in drug discovery and development

Best of Both Worlds: On the Complementarity of Ligand-Based and Structure-Based Virtual Screening

Selective PROTAC-mediated degradation of SMARCA2 is efficacious in SMARCA4 mutant cancers

Improving the prediction of the brain disposition for orally administered drugs using BDDCS

Strategies to optimize drug half-life in lead candidate identification

Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays

Development of Liposome Systems for Enhancing the PK Properties of Bivalent PROTACs

Comparing mechanistic and pre-clinical predictions of volume of distribution on a large set of drugs

QSAR Models for P‑Glycoprotein Transport Based on a Highly Consistent Data Set

Transporter-Mediated Efflux Influences CNS Side Effects: ABCB1, from Antitarget to Target

BDDCS Applied to Over 900 Drugs

Evaluation of Tissue Binding in Three Tissues across Five Species and Prediction of Volume of Distribution from Plasma Protein and Tissue Binding with an Existing Model

Why Decreasing Lipophilicity Alone Is Often Not a Reliable Strategy for Extending IV Half-life

Benchmarking Accuracy and Generalizability of Four Graph Neural Networks Using Large In Vitro ADME Datasets from Different Chemical Spaces

Comparing Mechanistic and Preclinical Predictions of Volume of Distribution on a Large Set of Drugs

Application of Empirical Scalars To Enable Early Prediction of Human Hepatic Clearance Using In Vitro-In Vivo Extrapolation in Drug Discovery: An Evaluation of 173 Drugs

Application of Mechanistic Multiparameter Optimization and Large-Scale In Vitro to In Vivo Pharmacokinetics Correlations to Small-Molecule Therapeutic Projects

In Silico Absorption, Distribution, Metabolism, Excretion, and Pharmacokinetics (ADME-PK): Utility and Best Practices. An Industry Perspective from the International Consortium for Innovation through Quality in Pharmaceutical Development

A Novel Approach for Predicting P-Glycoprotein (ABCB1) Inhibition Using Molecular Interaction Fields

BDDCS Class Prediction for New Molecular Entities

When Cofactors Aren’t X Factors: Functional Groups That Are Labile in Human Liver Microsomes in the Absence of NADPH

Balanced Permeability Index: A Multiparameter Index for Improved In Vitro Permeability

Correction to “Prediction of Fraction Unbound in Microsomal and Hepatocyte Incubations: A Comparison of Methods across Industry Datasets”

QSAR Modeling and Data Mining Link Torsades de Pointes Risk to the Interplay of Extent of Metabolism, Active Transport, and hERG Liability

Computational analysis of kinase inhibitor selectivity using structural knowledge

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