Large-scale classification of P-glycoprotein inhibitors using SMILES-based descriptors

Monte Carlo method for predicting of cardiac toxicity: hERG blocker compounds

(2016) Marco Gobbi et al.   TOXICOLOGY LETTERS

Emerging Significance of Flavonoids as P-Glycoprotein Inhibitors in Cancer Chemotherapy

(2016) Tripta Bansal et al.   JOURNAL OF PHARMACY AND PHARMACEUTICAL SCIENCES

QSAR model as a random event: A case of rat toxicity

(2015) Alla P. Toropova et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Simplified molecular input line entry system-based: QSAR modelling for MAP kinase-interacting protein kinase (MNK1)

(2015) S. Begum et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

A quasi-QSPR modelling for the photocatalytic decolourization rate constants and cellular viability (CV%) of nanoparticles by CORAL

(2015) A.P. Toropova et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Monte Carlo QSAR models for predicting organophosphate inhibition of acetycholinesterase

(2015) J.B. Veselinović et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

P-glycoprotein inhibitors of natural origin as potential tumor chemo-sensitizers: A review

(2015) Hossam M. Abdallah et al.   Journal of Advanced Research

Reaction Dynamics of ATP Hydrolysis Catalyzed by P-Glycoprotein

(2014) Michele Scian et al.   BIOCHEMISTRY

Synthesis, biological evaluation and 3D-QSAR studies of new chalcone derivatives as inhibitors of human P-glycoprotein

(2014) Zahida Parveen et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Oral Druggable Space beyond the Rule of 5: Insights from Drugs and Clinical Candidates

(2014) Bradley Croy Doak et al.   CHEMISTRY & BIOLOGY

Large-scale QSAR study of aromatase inhibitors using SMILES-based descriptors

(2014) Apilak Worachartcheewan et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

QSAR model based on SMILES of inhibitory rate of 2, 3-diarylpropenoic acids on AKR1C3

(2014) Qian Li et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

QSAR Models for Anti-Malarial Activity of 4-Aminoquinolines

(2014) Vijay Masand et al.   Current Computer-Aided Drug Design

QSAR models for HEPT derivates as NNRTI inhibitors based on Monte Carlo method

(2014) Alla P. Toropova et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

The ability of molecular docking to unravel the controversy and challenges related to P-glycoprotein—a well-known, yet poorly understood drug transporter

(2014) Maen Zeino et al.   INVESTIGATIONAL NEW DRUGS

AconitumandDelphiniumDiterpenoid Alkaloids of Local Anesthetic Activity: Comparative QSAR Analysis Based on GA-MLRA/PLS and Optimal Descriptors Approach

(2014) M. A. Turabekova et al.   JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART C-ENVIRONMENTAL CARCINOGENESIS & ECOTOXICOLOGY REVIEWS

QSAR Study of H1N1 Neuraminidase Inhibitors from Influenza a Virus

(2014) Apilak Worachartcheewan et al.   Letters in Drug Design & Discovery

Marine Natural Products with P-Glycoprotein Inhibitor Properties

(2014) Dioxelis Lopez et al.   Marine Drugs

Quantitative structure activity relationship and docking studies of imidazole-based derivatives as P-glycoprotein inhibitors

(2014) Morteza Ghandadi et al.   MEDICINAL CHEMISTRY RESEARCH

ADMET Evaluation in Drug Discovery. 13. Development of in Silico Prediction Models for P-Glycoprotein Substrates

(2014) Dan Li et al.   MOLECULAR PHARMACEUTICS

QSPR modelling of dielectric constants of π-conjugated organic compounds by means of the CORAL software

(2014) P.G.R. Achary   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Simplified molecular input line entry system-based optimal descriptors: QSAR modelling for voltage-gated potassium channel subunit Kv7.2

(2014) P. Ganga Raju Achary   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

A Genetic Algorithm- Back Propagation Artificial Neural Network Model to Quantify the Affinity of Flavonoids Toward P-Glycoprotein

(2013) Jibin Shen et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

CORAL: Classification Model for Predictions of Anti-Sarcoma Activity

(2013) A.A. Toropov et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Ligand and Structure-Based Classification Models for Prediction of P-Glycoprotein Inhibitors

(2013) Freya Klepsch et al.   Journal of Chemical Information and Modeling

In silico model for P-glycoprotein substrate prediction: insights from molecular dynamics and in vitro studies

(2013) Rameshwar Prajapati et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Macrocyclic Drugs and Clinical Candidates: What Can Medicinal Chemists Learn from Their Properties?

(2013) Fabrizio Giordanetto et al.   JOURNAL OF MEDICINAL CHEMISTRY

Accurate Models for P-gp Drug Recognition Induced from a Cancer Cell Line Cytotoxicity Screen

(2013) Jurica Levatić et al.   JOURNAL OF MEDICINAL CHEMISTRY

Translational synthetic chemistry

(2013) Sarathy Kesavan et al.   Nature Chemical Biology

Structure-activity relationships andin silicomodels of P-glycoprotein (ABCB1) inhibitors

(2013) Hongming Liu et al.   XENOBIOTICA

Catalytic Transitions in the Human MDR1 P-Glycoprotein Drug Binding Sites

(2012) John G. Wise   BIOCHEMISTRY

Rational drug design for anti-cancer chemotherapy: Multi-target QSAR models for the in silico discovery of anti-colorectal cancer agents

(2012) Alejandro Speck-Planche et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Overview of P-glycoprotein inhibitors: a rational outlook

(2012) Kale Mohana Raghava Srivalli et al.   Brazilian Journal of Pharmaceutical Sciences

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

(2012) Fabio Broccatelli   Journal of Chemical Information and Modeling

admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties

(2012) Feixiong Cheng et al.   Journal of Chemical Information and Modeling

Structure–Activity Relationships, Ligand Efficiency, and Lipophilic Efficiency Profiles of Benzophenone-Type Inhibitors of the Multidrug Transporter P-Glycoprotein

(2012) Ishrat Jabeen et al.   JOURNAL OF MEDICINAL CHEMISTRY

CORAL: the prediction of biodegradation of organic compounds with optimal SMILES-based descriptors

(2012) Andrey Toropov et al.   Open Chemistry

QSAR treatment on a new class of triphenylmethyl-containing compounds as potent anticancer agents

(2011) Laverne M.A. Mullen et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Comparative QSARs for antimalarial endochins: Importance of descriptor-thinning and noise reduction prior to feature selection

(2011) Probir Kumar Ojha et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

QSAR on aryl-piperazine derivatives with activity on malaria

(2011) Emmanuel Ibezim et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

The P-glycoprotein multidrug transporter

(2011) Frances J. Sharom   Essays in Biochemistry

Environmental chemicals as substrates, inhibitors or inducers of drug transporters: implication for toxicokinetics, toxicity and pharmacokinetics

(2011) Olivier Fardel et al.   Expert Opinion on Drug Metabolism & Toxicology

P-glycoprotein Substrate Models Using Support Vector Machines Based on a Comprehensive Data set

(2011) Zhi Wang et al.   Journal of Chemical Information and Modeling

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

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

A comparative QSAR on 1,2,5-thiadiazolidin-3-one 1,1-dioxide compounds as selective inhibitors of human serine proteinases

(2011) Javier García et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

QSAR model toward the rational design of new agrochemical fungicides with a defined resistance risk using substructural descriptors

(2011) Alejandro Speck-Planche et al.   MOLECULAR DIVERSITY

ADME Evaluation in Drug Discovery. 10. Predictions of P-Glycoprotein Inhibitors Using Recursive Partitioning and Naive Bayesian Classification Techniques

(2011) Lei Chen et al.   MOLECULAR PHARMACEUTICS

Structural consequences of ATP hydrolysis on the ABC transporter NBD dimer: Molecular dynamics studies of HlyB

(2011) João M. Damas et al.   PROTEIN SCIENCE

Advances in computational methods to predict the biological activity of compounds

(2010) Chanin Nantasenamat et al.   Expert Opinion on Drug Discovery

Insights into the Molecular Mechanism of an ABC Transporter: Conformational Changes in the NBD Dimer of MJ0796

(2010) A. Sofia F. Oliveira et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Predicting Ligand Interactions with ABC Transporters in ADME

(2009) Michael A. Demel et al.   CHEMISTRY & BIODIVERSITY

Additive SMILES-Based Carcinogenicity Models: Probabilistic Principles in the Search for Robust Predictions

(2009) Andrey Toropov et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

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

(2009) S. G. Aller et al.   SCIENCE

Generation of a Set of Simple, Interpretable ADMET Rules of Thumb

(2008) M. Paul Gleeson   JOURNAL OF MEDICINAL CHEMISTRY

Functional assay and structure–activity relationships of new third-generation P-glycoprotein inhibitors

(2007) Henrik Müller et al.   BIOORGANIC & MEDICINAL CHEMISTRY