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Predicting opioid receptor binding affinity of pharmacologically unclassified designer substances using molecular docking

PloS one, 2018-05, Vol.13 (5), p.e0197734-e0197734

2018

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Evaluating kratom alkaloids using PHASE

PloS one, 2020-03, Vol.15 (3), p.e0229646

2020

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Development of QSAR models to predict blood-brain barrier permeability

Frontiers in pharmacology, 2022-10, Vol.13, p.1040838-1040838

2022

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New science, drug regulation, and emergent public health issues: The work of FDA's division of applied regulatory science

Frontiers in medicine, 2023-01, Vol.9, p.1109541-1109541

2023

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Machine Learned Classification of Ligand Intrinsic Activities at Human μ‑Opioid Receptor

ACS chemical neuroscience, 2024-08, Vol.15 (15), p.2842-2852

2024

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Structure–Kinetics Relationships of Opioids from Metadynamics and Machine Learning Analysis

Journal of chemical information and modeling, 2023-04, Vol.63 (7), p.2196-2206

2023

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Transitioning to composite bacterial mutagenicity models in ICH M7 (Q)SAR analyses

Regulatory toxicology and pharmacology, 2019-12, Vol.109 (C), p.104488-104488, Article 104488

2019

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Development of improved QSAR models for predicting the outcome of the in vivo micronucleus genetic toxicity assay

Regulatory toxicology and pharmacology, 2020-06, Vol.113 (C), p.104620, Article 104620

2020

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Establishing best practise in the application of expert review of mutagenicity under ICH M7

Regulatory toxicology and pharmacology, 2015-10, Vol.73 (1), p.367-377

2015

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Assessing the Structural and Pharmacological Similarity of Newly Identified Drugs of Abuse to Controlled Substances Using Public Health Assessment via Structural Evaluation

Clinical pharmacology and therapeutics, 2019-07, Vol.106 (1), p.116-122

2019

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Construction and application of (Q)SAR models to predict chemical-induced in vitro chromosome aberrations

Regulatory toxicology and pharmacology, 2018-11, Vol.99 (C), p.274-288

2018

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Principles and procedures for implementation of ICH M7 recommended (Q)SAR analyses

Regulatory toxicology and pharmacology, 2016-06, Vol.77, p.13-24

2016

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Improving Prediction of Carcinogenicity to Reduce, Refine, and Replace the Use of Experimental Animals

Journal of the American Association for Laboratory Animal Science, 2015-03, Vol.54 (2), p.163-169

2015

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Principles and procedures for handling out-of-domain and indeterminate results as part of ICH M7 recommended (Q)SAR analyses

Regulatory toxicology and pharmacology, 2019-03, Vol.102, p.53-64

2019

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Current status and future directions for a neurotoxicity hazard assessment framework that integrates in silico approaches

Computational toxicology, 2022-05, Vol.22, p.100223, Article 100223

2022

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Extending (Q)SARs to incorporate proprietary knowledge for regulatory purposes: A case study using aromatic amine mutagenicity

Regulatory toxicology and pharmacology, 2016-06, Vol.77, p.1-12

2016

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Most recent developments and modifications of 14-alkylamino and 14-alkoxy-4,5-epoxymorphinan derivatives

Mini reviews in medicinal chemistry, 2011-10, Vol.11 (12), p.1002-1008

2011

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In silico approaches in organ toxicity hazard assessment: Current status and future needs for predicting heart, kidney and lung toxicities

Computational toxicology, 2021-11, Vol.20, p.100188, Article 100188

2021

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Effect of ring-constrained phenylpropyloxyethylamines on sigma receptors

Bioorganic & medicinal chemistry, 2013-09, Vol.21 (17), p.4923-4927

2013

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Deconstructing 14-phenylpropyloxymetopon: Minimal requirements for binding to mu opioid receptors

Bioorganic & medicinal chemistry, 2012-07, Vol.20 (14), p.4556-4563

2012

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Phenylpropyloxyethylamines: Opioids lacking a tyrosine mimetic

Stavitskaya, Lidiya

2011

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The effect of the pyridyl nitrogen position in pyridylpiperazine sigma ligands

Bioorganic & medicinal chemistry letters, 2010-04, Vol.20 (8), p.2564-2565

2010

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Predicting opioid receptor binding affinity of pharmacologically unclassified designer substances using molecular docking

Evaluating kratom alkaloids using PHASE

Development of QSAR models to predict blood-brain barrier permeability

New science, drug regulation, and emergent public health issues: The work of FDA's division of applied regulatory science

Machine Learned Classification of Ligand Intrinsic Activities at Human μ‑Opioid Receptor

Structure–Kinetics Relationships of Opioids from Metadynamics and Machine Learning Analysis

Transitioning to composite bacterial mutagenicity models in ICH M7 (Q)SAR analyses

Development of improved QSAR models for predicting the outcome of the in vivo micronucleus genetic toxicity assay

Establishing best practise in the application of expert review of mutagenicity under ICH M7

Assessing the Structural and Pharmacological Similarity of Newly Identified Drugs of Abuse to Controlled Substances Using Public Health Assessment via Structural Evaluation

Construction and application of (Q)SAR models to predict chemical-induced in vitro chromosome aberrations

Principles and procedures for implementation of ICH M7 recommended (Q)SAR analyses

Improving Prediction of Carcinogenicity to Reduce, Refine, and Replace the Use of Experimental Animals

Principles and procedures for handling out-of-domain and indeterminate results as part of ICH M7 recommended (Q)SAR analyses

Extending (Q)SARs to incorporate proprietary knowledge for regulatory purposes: is aromatic N-oxide a structural alert for predicting DNA-reactive mutagenicity?

Current status and future directions for a neurotoxicity hazard assessment framework that integrates in silico approaches

Extending (Q)SARs to incorporate proprietary knowledge for regulatory purposes: A case study using aromatic amine mutagenicity

Most recent developments and modifications of 14-alkylamino and 14-alkoxy-4,5-epoxymorphinan derivatives

In silico approaches in organ toxicity hazard assessment: Current status and future needs for predicting heart, kidney and lung toxicities

Effect of ring-constrained phenylpropyloxyethylamines on sigma receptors

Deconstructing 14-phenylpropyloxymetopon: Minimal requirements for binding to mu opioid receptors

Phenylpropyloxyethylamines: Opioids lacking a tyrosine mimetic

The effect of the pyridyl nitrogen position in pyridylpiperazine sigma ligands

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