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

Activity of diphenyl ether benzyl amines against Human African Trypanosomiasis

(2020) James P. Hagen et al.   BIOORGANIC CHEMISTRY

The using of the Index of Ideality of Correlation (IIC) to improve predictive potential of models of water solubility for pesticides

(2020) Alla P. Toropova et al.   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

Design, synthesis, and evaluation of novel anti-trypanosomal compounds

(2020) Lance T. Lepovitz et al.   TETRAHEDRON

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

QSPR/QSAR: State-of-Art, Weirdness, the Future

(2020) Andrey A. Toropov et al.   MOLECULES

A receptor for the complement regulator factor H increases transmission of trypanosomes to tsetse flies

(2020) Olivia J. S. Macleod et al.   Nature Communications

A pharmacokinetic-pharmacodynamic assessment of the hepatic and bone-marrow toxicities of the new trypanoside fexinidazole

(2019) James A Watson et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

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

Does the Index of Ideality of Correlation Detect the Better Model Correctly?

(2019) Alla P. Toropova et al.   Molecular Informatics

QSPR and nano-QSPR: What is the difference?

(2019) Alla P. Toropova et al.   JOURNAL OF MOLECULAR STRUCTURE

Idealization of correlations between optimal simplified molecular input-line entry system-based descriptors and skin sensitization

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

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

The use of Sulfonamide Derivatives in the Treatment of Trypanosomatid Parasites, Including Trypanosoma cruzi, Trypanosoma brucei, and Leishmania ssp

(2019) Cauê Benito Scarim et al.   Medicinal Chemistry

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

Host-directed therapies for parasitic diseases

(2019) Bhawana Singh et al.   Future Medicinal Chemistry

Discovery of Potent N-Ethylurea Pyrazole Derivatives as Dual Inhibitors of Trypanosoma brucei and Trypanosoma cruzi

(2019) Swapna Varghese et al.   ACS Medicinal Chemistry Letters

A Serendipitous Synthesis: SiO 2 ‐HNO 3 Mediated Oxidative Aromatization and Regioselective Nitration of 1,3,5‐Trisubstituted‐4,5‐Dihydro‐1 H ‐Pyrazoles

(2019) Rimpy Bhatia et al.   ChemistrySelect

Whether The Validation Of The Predictive Potential Of Toxicity Models Is Solved Task?

(2019) Alla P. Toropova et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Flash point prediction: Reviewing empirical models for hydrocarbons, petroleum fraction, biodiesel, and blends

(2019) Shella M. Santos et al.   FUEL

Hit-to-Lead Optimization of Benzoxazepinoindazoles As Human African Trypanosomiasis Therapeutics

(2019) Dana M. Klug et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

(2019) Shahin Ahmadi   CHEMOSPHERE

Design and synthesis of α-phenoxy-N-sulfonylphenyl acetamides as Trypanosoma brucei Leucyl-tRNA synthetase inhibitors

(2019) Weixiang Xin et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Thiazolidine‐4‐one clubbed pyrazoles hybrids: Potent α‐amylase and α‐glucosidase inhibitors with NLO properties

(2019) Parvin Kumar et al.   JOURNAL OF HETEROCYCLIC CHEMISTRY

Selectivity and Physicochemical Optimization of Repurposed Pyrazolo[1,5-b]pyridazines for the Treatment of Human African Trypanosomiasis

(2019) Westley F. Tear et al.   JOURNAL OF MEDICINAL CHEMISTRY

The index of ideality of correlation: A statistical yardstick for better QSAR modeling of glucokinase activators

(2019) Manisha Nimbhal et al.   STRUCTURAL CHEMISTRY

CORAL: building up QSAR models for the chromosome aberration test

(2018) Andrey A. Toropov et al.   SAUDI JOURNAL OF BIOLOGICAL SCIENCES

A Molecular Hybridization Approach for the Design of Potent, Highly Selective, and Brain-Penetrant N-Myristoyltransferase Inhibitors

(2018) Justin R. Harrison et al.   JOURNAL OF MEDICINAL CHEMISTRY

Use of The Index of Ideality of Correlation to improve predictive potential for biochemical endpoints

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

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

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

Multiple quantitative structure-activity relationships (QSARs) analysis for orally active trypanocidal N-myristoyltransferase inhibitors

(2018) Vijay H. Masand et al.   JOURNAL OF MOLECULAR STRUCTURE

The index of ideality of correlation: improvement of models for toxicity to algae

(2018) Alla P. Toropova et al.   NATURAL PRODUCT RESEARCH

Design and Synthesis of Brain Penetrant Trypanocidal N-Myristoyltransferase Inhibitors

(2017) Tracy Bayliss et al.   JOURNAL OF MEDICINAL CHEMISTRY

Conjugates of 2,4-Dihydroxybenzoate and Salicylhydroxamate and Lipocations Display Potent Antiparasite Effects by Efficiently Targeting the Trypanosoma brucei and Trypanosoma congolense Mitochondrion

(2017) Francisco José Fueyo González et al.   JOURNAL OF MEDICINAL CHEMISTRY

The index of ideality of correlation: A criterion of predictive potential of QSPR/QSAR models?

(2017) Andrey A. Toropov et al.   MUTATION RESEARCH-GENETIC TOXICOLOGY AND ENVIRONMENTAL MUTAGENESIS

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

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

The index of ideality of correlation: A criterion of predictability of QSAR models for skin permeability?

(2017) Alla P. Toropova et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Index of Ideality of Correlation: new possibilities to validate QSAR: a case study

(2017) Andrey A. Toropov et al.   STRUCTURAL CHEMISTRY

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

Urea Derivatives of 2-Aryl-benzothiazol-5-amines: A New Class of Potential Drugs for Human African Trypanosomiasis

(2016) Donald A. Patrick et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

Antiprotozoal Activity and DNA Binding of Dicationic Acridones

(2015) Sandra Montalvo-Quirós et al.   JOURNAL OF MEDICINAL CHEMISTRY

Characterization of 2,4-Diamino-6-oxo-1,6-dihydropyrimidin-5-yl Ureido Based Inhibitors of Trypanosoma brucei FolD and Testing for Antiparasitic Activity

(2015) Thomas C. Eadsforth et al.   JOURNAL OF MEDICINAL CHEMISTRY

Recent Developments in Drug Discovery for Leishmaniasis and Human African Trypanosomiasis

(2014) Advait S. Nagle et al.   CHEMICAL REVIEWS

Recent Approaches to Chemical Discovery and Development Against Malaria and the Neglected Tropical Diseases Human African Trypanosomiasis and Schistosomiasis

(2014) Mathew Njoroge et al.   CHEMICAL REVIEWS

Lead Optimization of a Pyrazole Sulfonamide Series of Trypanosoma brucei N-Myristoyltransferase Inhibitors: Identification and Evaluation of CNS Penetrant Compounds as Potential Treatments for Stage 2 Human African Trypanosomiasis

(2014) Stephen Brand et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

Further exploring rm2 metrics for validation of QSPR models

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

Discovery of a Novel Class of Orally Active Trypanocidal N-Myristoyltransferase Inhibitors

(2011) Stephen Brand et al.   JOURNAL OF MEDICINAL CHEMISTRY

On Two Novel Parameters for Validation of Predictive QSAR Models

(2009) Partha Pratim Roy et al.   MOLECULES

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