The index of ideality of correlation: QSAR studies of hepatitis C virus NS3/4A protease inhibitors using SMILES descriptors

Correlation Intensity Index (CII) as a criterion of predictive potential: applying to model thermal conductivity of metal oxide-based ethylene glycol nanofluids

(2020) Kimia Jafari et al.   CHEMICAL PHYSICS LETTERS

CORAL: QSAR models of CB1 cannabinoid receptor inhibitors based on local and global SMILES attributes with the index of ideality of correlation and the correlation contradiction index

(2020) Parvin Kumar et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Correlation intensity index: Building up models for mutagenicity of silver nanoparticles

(2020) Andrey A. Toropov et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Construction of pioneering quantitative structure activity relationship screening models for abuse potential of designer drugs using index of ideality of correlation in monte carlo optimization

(2020) Ashwani Kumar et al.   ARCHIVES OF TOXICOLOGY

In-silico identification of fingerprint of pyrazolyl sulfonamide responsible for inhibition of N-myristoyltransferase using Monte Carlo method with index of ideality of correlation

(2020) Ashwani Kumar et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

QSAR modeling of toxicities of ionic liquids toward Staphylococcus aureus using SMILES and graph invariants

(2020) Shahram Lotfi et al.   STRUCTURAL CHEMISTRY

Correlation intensity index: mathematical modeling of cytotoxicity of metal oxide nanoparticles

(2020) Shahin Ahmadi et al.   Nanotoxicology

QSAR modelling of larvicidal phytocompounds against Aedes aegypti using index of ideality of correlation

(2020) M. Javidfar et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

How the CORAL software can be used to select compounds for efficient treatment of neurodegenerative diseases?

(2020) Alla P. Toropova et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

In silico design of diacylglycerol acyltransferase-1 (DGAT1) inhibitors based on SMILES descriptors using Monte-Carlo method

(2019) P. Kumar et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Nucleobase sequence based building up of reliable QSAR models with the index of ideality correlation using Monte Carlo method

(2019) Parvin Kumar et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Mathematical modeling of cytotoxicity of metal oxide nanoparticles using the index of ideality correlation criteria

(2019) Shahin Ahmadi   CHEMOSPHERE

Synthesis, molecular docking and QSAR study of thiazole clubbed pyrazole hybrid as α-amylase inhibitor

(2019) Meenakshi Duhan et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Design and development of novel antibiotics based on FtsZ inhibition – in silico studies

(2018) Aleksandar M. Veselinović et al.   NEW JOURNAL OF CHEMISTRY

In silico studies and the design of novel agents for the treatment of systemic tuberculosis

(2018) Vanja P. Ničković et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Predicting Cytotoxicity of 2-Phenylindole Derivatives Against Breast Cancer Cells Using Index of Ideality of Correlation

(2018) ANDREY A. TOROPOV et al.   ANTICANCER RESEARCH

Prediction of the adsorption coefficients of some aromatic compounds on multi-wall carbon nanotubes by the Monte Carlo method

(2018) S. Ahmadi et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Prediction of chalcone derivative cytotoxicity activity against MCF-7 human breast cancer cell by Monte Carlo method

(2018) Shahin Ahmadi et al.   JOURNAL OF MOLECULAR STRUCTURE

Exploring the structural requirements in multiple chemical scaffolds for the selective inhibition of Plasmodium falciparum calcium-dependent protein kinase-1 (PfCDPK-1) by 3D-pharmacophore modelling, and docking studies

(2017) R. B. Aher et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Nano-QSAR: Model of mutagenicity of fullerene as a mathematical function of different conditions

(2016) Alla P. Toropova et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

A Historical Excursus on the Statistical Validation Parameters for QSAR Models: A Clarification Concerning Metrics and Terminology

(2016) Paola Gramatica et al.   Journal of Chemical Information and Modeling

Pharmacophore generation, atom-based 3D-QSAR, HQSAR and activity cliff analyses of benzothiazine and deazaxanthine derivatives as dual A2Aantagonists/MAO‑B inhibitors

(2016) S. S. Bhayye et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Discovery of a series of novel compounds with moderate anti-hepatitis C virus NS3 protease activity in vitro

(2015) Fangyuan Shi et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Discovery and structural diversity of the hepatitis C virus NS3/4A serine protease inhibitor series leading to clinical candidate IDX320

(2015) Christophe C. Parsy et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Synthesis and antiviral evaluation of a novel series of homoserine-based inhibitors of the hepatitis C virus NS3/4A serine protease

(2015) François-René Alexandre et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Ombitasvir/paritaprevir/r and dasabuvir plus ribavirin in HCV genotype 1-infected patients on methadone or buprenorphine

(2015) Jacob Lalezari et al.   JOURNAL OF HEPATOLOGY

QSPR Modeling of Stability Constants of the Li-Hemispherands Complexes Using MLR: A Theoretical Host-Guest Study

(2015) Jahan B. Ghasemi et al.   Macroheterocycles

Structural Analysis of Asunaprevir Resistance in HCV NS3/4A Protease

(2014) Djadé I. Soumana et al.   ACS Chemical Biology

Conformation-independent QSAR on c-Src tyrosine kinase inhibitors

(2014) Nieves C. Comelli et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

A Review on Principles, Theory and Practices of 2D-QSAR

(2014) Kunal Roy et al.   CURRENT DRUG METABOLISM

Discovery and Early Clinical Evaluation of BMS-605339, a Potent and Orally Efficacious Tripeptidic Acylsulfonamide NS3 Protease Inhibitor for the Treatment of Hepatitis C Virus Infection

(2014) Paul M. Scola et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery and Development of Simeprevir (TMC435), a HCV NS3/4A Protease Inhibitor

(2014) Åsa Rosenquist et al.   JOURNAL OF MEDICINAL CHEMISTRY

Synthesis and optimization of a novel series of HCV NS3 protease inhibitors: 4-Arylproline analogs

(2013) François Bilodeau et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Some case studies on application of “rm2” metrics for judging quality of quantitative structure-activity relationship predictions: Emphasis on scaling of response data

(2013) Kunal Roy et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

QSAR and Docking Studies of HCV NS3 Serine Protease Inhibitors

(2013) Elaine da Cunha et al.   Medicinal Chemistry

Quantitative structure–property relationship study on the intercalation of anticancer drugs with ct-DNA

(2013) Shahin Ahmadi et al.   MEDICINAL CHEMISTRY RESEARCH

Synthesis and antiviral activity of novel HCV NS3 protease inhibitors with P4 capping groups

(2012) Xianfeng Li et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Discovery of GS-9451: An acid inhibitor of the hepatitis C virus NS3/4A protease

(2012) X. Christopher Sheng et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Insight into the Structural Requirements of Narlaprevir-Type Inhibitors of NS3/NS4A Protease Based on HQSAR and Molecular Field Analyses

(2012) Jingyu Zhu et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Discovery of Novel Urea-Based Hepatitis C Protease Inhibitors with High Potency against Protease-Inhibitor-Resistant Mutants

(2012) Wieslaw M. Kazmierski et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of MK-5172, a Macrocyclic Hepatitis C Virus NS3/4a Protease Inhibitor

(2012) Steven Harper et al.   ACS Medicinal Chemistry Letters

Novel, potent, and orally bioavailable phosphinic acid inhibitors of the hepatitis C virus NS3 protease

(2011) Michael O. Clarke et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Synthesis and SAR of acyclic HCV NS3 protease inhibitors with novel P4-benzoxaborole moieties

(2011) Xianfeng Li et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Novel, potent and orally bioavailable indolizidinone-derived inhibitors of the hepatitis C virus NS3 protease

(2011) Michael O. Clarke et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient

(2011) Nicola Chirico et al.   Journal of Chemical Information and Modeling

Novel macrocyclic HCV NS3 protease inhibitors derived from α-amino cyclic boronates

(2010) Xianfeng Li et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Synthesis of new acylsulfamoyl benzoxaboroles as potent inhibitors of HCV NS3 protease

(2010) Xianfeng Li et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Synthesis and evaluation of novel α-amino cyclic boronates as inhibitors of HCV NS3 protease

(2010) Xianfeng Li et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Synthesis and biological evaluations of P4-benzoxaborole-substituted macrocyclic inhibitors of HCV NS3 protease

(2010) Charles Z. Ding et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Application of GA-MLR method in QSPR modeling of stability constants of diverse 15-crown-5 complexes with sodium cation

(2010) Shahin Ahmadi   JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY

Discovery of a Potent and Selective Noncovalent Linear Inhibitor of the Hepatitis C Virus NS3 Protease (BI 201335)

(2010) Montse Llinàs-Brunet et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of novel phosphonate derivatives as hepatitis C virus NS3 protease inhibitors

(2009) X. Christopher Sheng et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

A quantitative structure–retention relationship study for prediction of chromatographic relative retention time of chlorinated monoterpenes

(2009) Jahan B. Ghasemi et al.   Environmental Chemistry Letters

On Two Novel Parameters for Validation of Predictive QSAR Models

(2009) Partha Pratim Roy et al.   MOLECULES

Synthesis, antiviral activity, and conformational studies of a P3 aza-peptide analog of a potent macrocyclic tripeptide HCV protease inhibitor

(2008) John T. Randolph et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

External Validation and Prediction Employing the Predictive Squared Correlation Coefficient  Test Set Activity Mean vs Training Set Activity Mean

(2008) Gerrit Schüürmann et al.   Journal of Chemical Information and Modeling