相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Integrative Modeling Strategies for Predicting Drug Toxicities at the eTOX Project
Ferran Sanz et al.
MOLECULAR INFORMATICS (2015)
A strategy for structuring and reporting a read-across prediction of toxicity
T. W. Schultz et al.
REGULATORY TOXICOLOGY AND PHARMACOLOGY (2015)
Quantitative in vitro to in vivo extrapolation (QIVIVE): An essential element for in vitro-based risk assessment
Miyoung Yoon et al.
TOXICOLOGY (2015)
Biotransformation in vitro: An essential consideration in the quantitative in vitro-to-in vivo extrapolation (QIVIVE) of toxicity data
Iwona Wilk-Zasadna et al.
TOXICOLOGY (2015)
eTOXlab, an open source modeling framework for implementing predictive models in production environments
Pau Carrio et al.
JOURNAL OF CHEMINFORMATICS (2015)
Extraction of SAR information from activity cliff clusters via matching molecular series
Dilyana Dimova et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2014)
How Does the Quality of Phospholipidosis Data Influence the Predictivity of Structural Alerts?
Katarzyna R. Przybylak et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)
Global Quantitative Structure-Activity Relationship Models vs Selected Local Models as Predictors of Off-Target Activities for Project Compounds
Robert P. Sheridan
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)
Data Set Modelability by QSAR
Alexander Golbraikh et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)
Molecular Similarity in Medicinal Chemistry
Gerald Maggiora et al.
JOURNAL OF MEDICINAL CHEMISTRY (2014)
QSAR Modeling: Where Have You Been? Where Are You Going To?
Artem Cherkasov et al.
JOURNAL OF MEDICINAL CHEMISTRY (2014)
Exploring Activity Cliffs from a Chemoinformatics Perspective
Juergen Bajorath
MOLECULAR INFORMATICS (2014)
Drug-Induced Liver Injury
Michael D. Leise et al.
MAYO CLINIC PROCEEDINGS (2014)
Progress in computational toxicology
Sean Ekins
JOURNAL OF PHARMACOLOGICAL AND TOXICOLOGICAL METHODS (2014)
Activity Cliffs: Facts or Artifacts?
Jose L. Medina-Franco
CHEMICAL BIOLOGY & DRUG DESIGN (2013)
Hepatotoxicity: A scheme for generating chemical categories for read-across, structural alerts and insights into mechanism(s) of action
M. Hewitt et al.
CRITICAL REVIEWS IN TOXICOLOGY (2013)
Exploring Uncharted Territories: Predicting Activity Cliffs in Structure-Activity Landscapes
Rajarshi Guha
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
Comparative Studies on Some Metrics for External Validation of QSPR Models
Kunal Roy et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
Scanning Structure-Activity Relationships with Structure-Activity Similarity and Related Maps: From Consensus Activity Cliffs to Selectivity Switches
Jose L. Medina-Franco
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2012)
Computational chemistry in pharmaceutical research: at the crossroads
Juergen Bajorath
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2012)
Construction and Consensus Performance of (Q)SAR Models for Predicting Phospholipidosis Using a Dataset of 743 Compounds
Amabel M. Orogo et al.
MOLECULAR INFORMATICS (2012)
QSAR Modeling and Data Mining Link Torsades de Pointes Risk to the Interplay of Extent of Metabolism, Active Transport, and hERG Liability
Fabio Broccatelli et al.
MOLECULAR PHARMACEUTICS (2012)
The determination and interpretation of the therapeutic index in drug development
Patrick Y. Muller et al.
NATURE REVIEWS DRUG DISCOVERY (2012)
hERG K+ CHANNELS: STRUCTURE, FUNCTION, AND CLINICAL SIGNIFICANCE
Jamie I. Vandenberg et al.
PHYSIOLOGICAL REVIEWS (2012)
A Multiscale Simulation System for the Prediction of Drug-Induced Cardiotoxicity
Cristian Obiol-Pardo et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
A Novel Approach for Predicting P-Glycoprotein (ABCB1) Inhibition Using Molecular Interaction Fields
Fabio Broccatelli et al.
JOURNAL OF MEDICINAL CHEMISTRY (2011)
In silico toxicology - non-testing methods
Hannu Raunio
FRONTIERS IN PHARMACOLOGY (2011)
Random forests for verbal autopsy analysis: multisite validation study using clinical diagnostic gold standards
Abraham D. Flaxman et al.
POPULATION HEALTH METRICS (2011)
A New Way in Deciding NOAEL Based on the Findings from GLP-Toxicity Test
Yeong-Chul Park et al.
TOXICOLOGICAL RESEARCH (2011)
Experimental solubility profiling of marketed CNS drugs, exploring solubility limit of CNS discovery candidate
Yun W. Alelyunas et al.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2010)
Cheminformatics Analysis of Assertions Mined from Literature That Describe Drug-Induced Liver Injury in Different Species
Denis Fourches et al.
CHEMICAL RESEARCH IN TOXICOLOGY (2010)
The hERG Potassium Channel and Drug Trapping: Insight from Docking Studies with Propafenone Derivatives
Khac-Minh Thai et al.
CHEMMEDCHEM (2010)
Evaluation of Quantitative Structure-Activity Relationship Modeling Strategies: Local and Global Models
Ernst Ahlberg Helgee et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Extended-Connectivity Fingerprints
David Rogers et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2010)
Transporter-Mediated Efflux Influences CNS Side Effects: ABCB1, from Antitarget to Target
Fabio Broccatelli et al.
MOLECULAR INFORMATICS (2010)
Impact of the Recent Mouse P-Glycoprotein Structure for Structure-Based Ligand Design
Freya Klepsch et al.
MOLECULAR INFORMATICS (2010)
Best Practices for QSAR Model Development, Validation, and Exploitation
Alexander Tropsha
MOLECULAR INFORMATICS (2010)
Cardiac Toxicity From Systemic Cancer Therapy: A Comprehensive Review
Giuseppe Curigliano et al.
PROGRESS IN CARDIOVASCULAR DISEASES (2010)
Navigating structure-activity landscapes
Juergen Bajorath et al.
DRUG DISCOVERY TODAY (2009)
Tautomer Enumeration and Stability Prediction for Virtual Screening on Large Chemical Databases
Francesca Milletti et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2009)
The Drug Transporter-Metabolism Alliance: Uncovering and Defining the Interplay
Leslie Z. Benet
MOLECULAR PHARMACEUTICS (2009)
Structure of P-Glycoprotein Reveals a Molecular Basis for Poly-Specific Drug Binding
Stephen G. Aller et al.
SCIENCE (2009)
Formation of Structural Categories to Allow for Read-Across for Teratogenicity
Steven J. Enoch et al.
QSAR & COMBINATORIAL SCIENCE (2009)
Modeling hERG and its interactions with drugs: Recent advances in light of current potassium channel simulations
Maurizio Recanatini et al.
CHEMMEDCHEM (2008)
Computational toxicology in drug development
Wolfgang Muster et al.
DRUG DISCOVERY TODAY (2008)
Development and validation of AMANDA, a new algorithm for selecting highly relevant regions in molecular interaction fields
Angel Duran et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2008)
hERG classification model based on a combination of support vector machine method and GRIND descriptors
Qiyuan Li et al.
MOLECULAR PHARMACEUTICS (2008)
The hERG potassium channel and hERG screening for drug-induced torsades de pointes
Jules C. Hancox et al.
PHARMACOLOGY & THERAPEUTICS (2008)
Development of a phospholipidosis database and predictive quantitative structure-activity relationship (QSAR) models
Naomi L. Kruhlak et al.
TOXICOLOGY MECHANISMS AND METHODS (2008)
New and original pKa prediction method using grid molecular interaction fields
Francesca Milletti et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)
Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches
Hanna Eckert et al.
DRUG DISCOVERY TODAY (2007)
Local and global quantitative structure-activity relationship modeling and prediction for the baseline toxicity
Hua Yuan et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)
Intestinal tract injury by drugs: Importance of metabolite delivery by yellow bile road
Mary Treinen-Moslen et al.
PHARMACOLOGY & THERAPEUTICS (2006)
Local lazy regression: Making use of the neighborhood to improve QSAR predictions
Rajarshi Guha et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2006)
Drug-induced phospholipidosis: issues and future directions
Mark J. Reasor et al.
EXPERT OPINION ON DRUG SAFETY (2006)
Structure, function, expression, genomic organization, and single nucleotide polymorphisms of human ABCB1 (MDR1), ABCC (MRP), and ABCG2 (BCRP) efflux transporters
Supratim Choudhuri et al.
INTERNATIONAL JOURNAL OF TOXICOLOGY (2006)
Random forests and adaptive nearest neighbors
Yi Lin et al.
JOURNAL OF THE AMERICAN STATISTICAL ASSOCIATION (2006)
Targeting multidrug resistance in cancer
G Szakács et al.
NATURE REVIEWS DRUG DISCOVERY (2006)
Elucidating mechanisms of drug-induced toxicity
DC Liebler et al.
NATURE REVIEWS DRUG DISCOVERY (2005)
A toxicogenomic approach to drug-induced phospholipidosis:: Analysis of its induction mechanism and establishment of a novel in vitro screening system
H Sawada et al.
TOXICOLOGICAL SCIENCES (2005)
ESOL: Estimating aqueous solubility directly from molecular structure
JS Delaney
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2004)
Approaches to measure chemical similarity - A review
N Nikolova et al.
QSAR & COMBINATORIAL SCIENCE (2004)
Quantitative structure-activity relationship methods: Perspectives on drug discovery and toxicology
R Perkins et al.
ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY (2003)
Location of the rhodamine-binding site in the human multidrug resistance P-glycoprotein
TW Loo et al.
JOURNAL OF BIOLOGICAL CHEMISTRY (2002)
General and class specific models for prediction of soil sorption using various physicochemical descriptors
PL Andersson et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2002)
Do structurally similar molecules have similar biological activity?
YC Martin et al.
JOURNAL OF MEDICINAL CHEMISTRY (2002)
Reliable and relevant modelling of real world data: a personal account of the development of PLS Regression
H Martens
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (2001)
Evaluation of the characteristics of safety withdrawal of prescription drugs from worldwide pharmaceutical markets-1960 to 1999
M Fung
DRUG INFORMATION JOURNAL (2001)
GRid-INdependent descriptors (GRIND): A novel class of alignment-independent three-dimensional molecular descriptors
M Pastor et al.
JOURNAL OF MEDICINAL CHEMISTRY (2000)