Toward a unifying strategy for the structure-based prediction of toxicological endpoints

Integrative Modeling Strategies for Predicting Drug Toxicities at the eTOX Project

(2015) Ferran Sanz et al.   Molecular Informatics

A strategy for structuring and reporting a read-across prediction of toxicity

(2015) T.W. Schultz et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Quantitative in vitro to in vivo extrapolation (QIVIVE): An essential element for in vitro-based risk assessment

(2015) Miyoung Yoon et al.   TOXICOLOGY

Biotransformation in vitro: An essential consideration in the quantitative in vitro-to-in vivo extrapolation (QIVIVE) of toxicity data

(2015) Iwona Wilk-Zasadna et al.   TOXICOLOGY

eTOXlab, an open source modeling framework for implementing predictive models in production environments

(2015) Pau Carrió et al.   Journal of Cheminformatics

Extraction of SAR information from activity cliff clusters via matching molecular series

(2014) Dilyana Dimova et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

How Does the Quality of Phospholipidosis Data Influence the Predictivity of Structural Alerts?

(2014) Katarzyna R. Przybylak et al.   Journal of Chemical Information and Modeling

Global Quantitative Structure–Activity Relationship Models vs Selected Local Models as Predictors of Off-Target Activities for Project Compounds

(2014) Robert P. Sheridan   Journal of Chemical Information and Modeling

Drug-Induced Liver Injury

(2014) Michael D. Leise et al.   MAYO CLINIC PROCEEDINGS

Exploring Activity Cliffs from a Chemoinformatics Perspective

(2014) Jürgen Bajorath   Molecular Informatics

Activity Cliffs: Facts or Artifacts?

(2013) José L. Medina-Franco   Chemical Biology & Drug Design

Hepatotoxicity: A scheme for generating chemical categories for read-across, structural alerts and insights into mechanism(s) of action

(2013) M. Hewitt et al.   CRITICAL REVIEWS IN TOXICOLOGY

Data Set Modelability by QSAR

(2013) Alexander Golbraikh et al.   Journal of Chemical Information and Modeling

Molecular Similarity in Medicinal Chemistry

(2013) Gerald Maggiora et al.   JOURNAL OF MEDICINAL CHEMISTRY

QSAR Modeling: Where Have You Been? Where Are You Going To?

(2013) Artem Cherkasov et al.   JOURNAL OF MEDICINAL CHEMISTRY

Progress in computational toxicology

(2013) Sean Ekins   JOURNAL OF PHARMACOLOGICAL AND TOXICOLOGICAL METHODS

Exploring Uncharted Territories: Predicting Activity Cliffs in Structure–Activity Landscapes

(2012) Rajarshi Guha   Journal of Chemical Information and Modeling

Scanning Structure–Activity Relationships with Structure–Activity Similarity and Related Maps: From Consensus Activity Cliffs to Selectivity Switches

(2012) José L. Medina-Franco   Journal of Chemical Information and Modeling

Construction and Consensus Performance of (Q)SAR Models for Predicting Phospholipidosis Using a Dataset of 743 Compounds

(2012) Amabel M. Orogo et al.   Molecular Informatics

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

(2012) Fabio Broccatelli et al.   MOLECULAR PHARMACEUTICS

The determination and interpretation of the therapeutic index in drug development

(2012) Patrick Y. Muller et al.   NATURE REVIEWS DRUG DISCOVERY

hERG K+ Channels: Structure, Function, and Clinical Significance

(2012) Jamie I. Vandenberg et al.   PHYSIOLOGICAL REVIEWS

A Multiscale Simulation System for the Prediction of Drug-Induced Cardiotoxicity

(2011) Cristian Obiol-Pardo et al.   Journal of Chemical Information and Modeling

Comparative Studies on Some Metrics for External Validation of QSPR Models

(2011) Kunal Roy et al.   Journal of Chemical Information and Modeling

Computational chemistry in pharmaceutical research: at the crossroads

(2011) Jürgen Bajorath   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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

(2011) Fabio Broccatelli et al.   JOURNAL OF MEDICINAL CHEMISTRY

In Silico Toxicology – Non-Testing Methods

(2011) Hannu Raunio   Frontiers in Pharmacology

Experimental solubility profiling of marketed CNS drugs, exploring solubility limit of CNS discovery candidate

(2010) Yun W. Alelyunas et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

The hERG Potassium Channel and Drug Trapping: Insight from Docking Studies with Propafenone Derivatives

(2010) Khac-Minh Thai et al.   ChemMedChem

Evaluation of Quantitative Structure−Activity Relationship Modeling Strategies: Local and Global Models

(2010) Ernst Ahlberg Helgee et al.   Journal of Chemical Information and Modeling

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

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

(2010) Fabio Broccatelli et al.   Molecular Informatics

Impact of the Recent Mouse P-Glycoprotein Structure for Structure-Based Ligand Design

(2010) Freya Klepsch et al.   Molecular Informatics

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

Cardiac Toxicity From Systemic Cancer Therapy: A Comprehensive Review

(2010) Giuseppe Curigliano et al.   PROGRESS IN CARDIOVASCULAR DISEASES

Cheminformatics Analysis of Assertions Mined from Literature That Describe Drug-Induced Liver Injury in Different Species

(2009) Denis Fourches et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Navigating structure–activity landscapes

(2009) Jürgen Bajorath et al.   DRUG DISCOVERY TODAY

Tautomer Enumeration and Stability Prediction for Virtual Screening on Large Chemical Databases

(2009) Francesca Milletti et al.   Journal of Chemical Information and Modeling

The Drug Transporter−Metabolism Alliance: Uncovering and Defining the Interplay

(2009) Leslie Z. Benet   MOLECULAR PHARMACEUTICS

Structure of P-Glycoprotein Reveals a Molecular Basis for Poly-Specific Drug Binding

(2009) S. G. Aller et al.   SCIENCE

Formation of Structural Categories to Allow for Read-Across for Teratogenicity

(2009) Steven J. Enoch et al.   Quantitative structure-activity relationships & combinatorial science

Modeling hERG and its Interactions with Drugs: Recent Advances in Light of Current Potassium Channel Simulations

(2008) Maurizio Recanatini et al.   ChemMedChem

Computational toxicology in drug development

(2008) Wolfgang Muster et al.   DRUG DISCOVERY TODAY

Development and Validation of AMANDA, a New Algorithm for Selecting Highly Relevant Regions in Molecular Interaction Fields

(2008) Ángel Durán et al.   Journal of Chemical Information and Modeling

hERG Classification Model Based on a Combination of Support Vector Machine Method and GRIND Descriptors

(2008) Qiyuan Li et al.   MOLECULAR PHARMACEUTICS

The hERG potassium channel and hERG screening for drug-induced torsades de pointes

(2008) Jules C. Hancox et al.   PHARMACOLOGY & THERAPEUTICS

Development of a Phospholipidosis Database and Predictive Quantitative Structure-Activity Relationship (QSAR) Models

(2008) Naomi L. Kruhlak et al.   TOXICOLOGY MECHANISMS AND METHODS