Correlation Intensity Index-Index of Ideality of Correlation: A hyphenated target function for furtherance of MAO-B inhibitory activity assessment

SMILES-based QSAR and molecular docking study of xanthone derivatives as α-glucosidase inhibitors

(2021) Shahin Ahmadi et al.   JOURNAL OF RECEPTORS AND SIGNAL TRANSDUCTION

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

(2021) T. Ghiasi et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Correlation intensity index (CII) as a benchmark of predictive potential: Construction of quantitative structure activity relationship models for anti-influenza single-stranded DNA aptamers using Monte Carlo optimization

(2021) Parvin Kumar et al.   JOURNAL OF MOLECULAR STRUCTURE

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

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

Fullerenes C60 and C70: a model for solubility by applying the correlation intensity index

(2020) Alla P. Toropova et al.   FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES

Index of ideality of correlation and correlation contradiction index: a confluent perusal on acetylcholinesterase inhibitors

(2020) Kiran Bagri et al.   MOLECULAR SIMULATION

In silico exploration of the fingerprints triggering modulation of glutaminyl cyclase inhibition for the treatment of Alzheimer’s disease using SMILES based attributes in Monte Carlo optimization

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

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

(2020) Shahin Ahmadi et al.   Nanotoxicology

Flavonoids targeting NRF2 in neurodegenerative disorders

(2020) Haroon Khan et al.   FOOD AND CHEMICAL TOXICOLOGY

Development of prediction model for fructose- 1,6- bisphosphatase inhibitors using the Monte Carlo method

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

4-(3-Nitrophenyl)thiazol-2-ylhydrazone derivatives as antioxidants and selective hMAO-B inhibitors: synthesis, biological activity and computational analysis

(2019) Daniela Secci et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

Combinations of graph invariants and attributes of simplified molecular input-line entry system (SMILES) to build up models for sweetness

(2019) P.G.R. Achary et al.   FOOD RESEARCH INTERNATIONAL

The study of the index of ideality of correlation as a new criterion of predictive potential of QSPR/QSAR-models

(2019) Andrey A. Toropov et al.   SCIENCE OF THE TOTAL ENVIRONMENT

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

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, synthesis and biochemical evaluation of novel multi-target inhibitors as potential anti-Parkinson agents

(2018) Simone Carradori et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

MAO inhibitors and their wider applications: a patent review

(2018) Simone Carradori et al.   EXPERT OPINION ON THERAPEUTIC PATENTS

Use of Simplified Molecular Input Line Entry System and molecular graph based descriptors in prediction and design of pancreatic lipase inhibitors

(2018) Ashwani Kumar et al.   Future Medicinal Chemistry

Mutagenicity, anticancer activity and blood brain barrier: similarity and dissimilarity of molecular alerts

(2018) Andrey A. Toropov et al.   TOXICOLOGY MECHANISMS AND METHODS

Mutagenicity, anticancer activity and blood brain barrier: similarity and dissimilarity of molecular alerts

(2018) Andrey A. Toropov et al.   TOXICOLOGY MECHANISMS AND METHODS

Semi-correlations combined with the index of ideality of correlation: a tool to build up model of mutagenic potential

(2018) Alla P. Toropova et al.   MOLECULAR AND CELLULAR BIOCHEMISTRY

Quantitative structure–activity relationship and molecular docking of 4-Alkoxy-Cinnamic analogues as anti-mycobacterium tuberculosis

(2018) Shola Elijah Adeniji et al.   JOURNAL OF KING SAUD UNIVERSITY SCIENCE

Neurofilament light protein in blood as a potential biomarker of neurodegeneration in Huntington's disease: a retrospective cohort analysis

(2017) Lauren M Byrne et al.   LANCET NEUROLOGY

Structure-based drug design of novel peptidomimetic cellulose derivatives as HCV-NS3 protease inhibitors

(2017) Noha A. Saleh et al.   LIFE SCIENCES

QSAR study of dipeptidyl peptidase-4 inhibitors based on the Monte Carlo method

(2017) Dušan Sokolović et al.   MEDICINAL CHEMISTRY RESEARCH

Monte Carlo method based QSAR modelling of natural lipase inhibitors using hybrid optimal descriptors

(2017) A. Kumar et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

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

(2017) V. Prachayasittikul et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

QSAR study of 2,4-dihydro-3H-1,2,4-triazol-3-ones derivatives as angiotensin II AT1 receptor antagonists based on the Monte Carlo method

(2017) Viktor Stoičkov et al.   STRUCTURAL CHEMISTRY

Use of the Monte Carlo Method for OECD Principles-Guided QSAR Modeling of SIRT1 Inhibitors

(2016) Ashwani Kumar et al.   ARCHIV DER PHARMAZIE

Design, Synthesis, and Evaluation of 2-Amino-6-nitrobenzothiazole-Derived Hydrazones as MAO Inhibitors: Role of the Methylene Spacer Group

(2016) Rati K. P. Tripathi et al.   ChemMedChem

Be aware of error measures. Further studies on validation of predictive QSAR models

(2016) Kunal Roy et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Monte Carlo-based quantitative structure-activity relationship models for toxicity of organic chemicals toDaphnia magna

(2016) Alla P. Toropova et al.   ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY

The Monte Carlo technique as a tool to predict LOAEL

(2016) Jovana B. Veselinović et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Monte Carlo-based QSAR modeling of dimeric pyridinium compounds and drug design of new potent acetylcholine esterase inhibitors for potential therapy of myasthenia gravis

(2016) Dušan Sokolović et al.   STRUCTURAL CHEMISTRY

In Silico Drug-Designing Studies on Flavanoids as Anticolon Cancer Agents: Pharmacophore Mapping, Molecular Docking, and Monte Carlo Method-Based QSAR Modeling

(2016) Lalitha Simon et al.   Interdisciplinary Sciences-Computational Life Sciences

Monte Carlo method based QSAR modeling of maleimide derivatives as glycogen synthase kinase-3β inhibitors

(2015) Jelena V. Živković et al.   COMPUTERS IN BIOLOGY AND MEDICINE

In silico prediction of the β-cyclodextrin complexation based on Monte Carlo method

(2015) Aleksandar M. Veselinović et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

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

Identification of the stereochemical requirements in the 4-aryl-2-cycloalkylidenhydrazinylthiazole scaffold for the design of selective human monoamine oxidase B inhibitors

(2014) Melissa D’Ascenzio et al.   BIOORGANIC & MEDICINAL CHEMISTRY

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

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

Prospective therapeutic agents for obesity: Molecular modification approaches of centrally and peripherally acting selective cannabinoid 1 receptor antagonists

(2014) Mayank Kumar Sharma et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

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

Exploring 4-substituted-2-thiazolylhydrazones from 2-, 3-, and 4-acetylpyridine as selective and reversible hMAO-B inhibitors

(2013) Paola Chimenti et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Development of classification- and regression-based QSAR models andin silicoscreening of skin sensitisation potential of diverse organic chemicals

(2013) Ashis Nandy et al.   MOLECULAR SIMULATION

Pathogenesis-Targeted, Disease-Modifying Therapies in Parkinson Disease

(2013) Amaal AlDakheel et al.   Neurotherapeutics

Synthesis and Selective Human Monoamine Oxidase B Inhibition of Heterocyclic Hybrids Based on Hydrazine and Thiazole Scaffolds

(2012) Simone Carradori et al.   ARCHIV DER PHARMAZIE

Recent advances in the development of selective human MAO-B inhibitors: (Hetero)arylidene-(4-substituted-thiazol-2-yl)hydrazines

(2012) Daniela Secci et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Patent-related survey on new monoamine oxidase inhibitors and their therapeutic potential

(2012) Simone Carradori et al.   EXPERT OPINION ON THERAPEUTIC PATENTS

Real External Predictivity of QSAR Models. Part 2. New Intercomparable Thresholds for Different Validation Criteria and the Need for Scatter Plot Inspection

(2012) Nicola Chirico et al.   Journal of Chemical Information and Modeling

QSAR Modeling is not “Push a Button and Find a Correlation”: A Case Study of Toxicity of (Benzo-)triazoles on Algae

(2012) Paola Gramatica et al.   Molecular Informatics

Comparison of SMILES and molecular graphs as the representation of the molecular structure for QSAR analysis for mutagenic potential of polyaromatic amines

(2011) A.A. Toropov et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Further exploring rm2 metrics for validation of QSPR models

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

Evaluation of model predictive ability by external validation techniques

(2010) Viviana Consonni et al.   JOURNAL OF CHEMOMETRICS

Exploring quantitative structure–activity relationship studies of antioxidant phenolic compounds obtained from traditional Chinese medicinal plants

(2010) Indrani Mitra et al.   MOLECULAR SIMULATION

Exploring the impact of size of training sets for the development of predictive QSAR models

(2007) Partha Pratim Roy et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS