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

The use of the index of ideality of correlation to build up models for bioconcentration factor

(2020) Alla Toropova et al.   Molecular Informatics

In silico development of anesthetics based on barbiturate and thiobarbiturate inhibition of GABAA

(2020) Biljana Stošić et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Good and Bad Molecular fingerprints for human rhinovirus 3C protease inhibition: Identification, validation and application in designing of new inhibitors through Monte Carlo-based QSAR study

(2019) Sanskar Jain et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

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

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

Synthesis and structure-activity relationship of tyrosinase inhibiting novel bi-heterocyclic acetamides: Mechanistic insights through enzyme inhibition, kinetics and computational studies

(2019) Abdul Rehman Sadiq Butt et al.   BIOORGANIC CHEMISTRY

QSPR and nano-QSPR: What is the difference?

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

“Ideal correlations” for biological activity of peptides

(2019) Andrey A. Toropov et al.   BIOSYSTEMS

Design and development of novel therapeutics for coronary heart disease treatment based on cholesteryl ester transfer protein inhibition – in silico approach

(2019) Tomislav Kostić et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Structural exploration of arylsulfonamide-based ADAM17 inhibitors through validated comparative multi-QSAR modelling studies

(2019) Sandip Kumar Baidya et al.   JOURNAL OF MOLECULAR STRUCTURE

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

Blood Brain Barrier and Alzheimer’s Disease: Similarity and Dissimilarity of Molecular Alerts

(2018) Alla P. Toropova et al.   Current Neuropharmacology

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

CORAL: Monte Carlo Method to Predict Endpoints for Medical Chemistry

(2018) Alla P. Toropova et al.   MINI-REVIEWS IN MEDICINAL CHEMISTRY

Exploration of structural and physicochemical properties of small molecules to inhibit NMDA functionality

(2018) Tabassum Hossain et al.   STRUCTURAL CHEMISTRY

Identification of Natural Compounds against Neurodegenerative Diseases Using In Silico Techniques

(2018) Larisa Ivanova et al.   MOLECULES

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

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

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

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

Hybrid optimal descriptors as a tool to predict skin sensitization in accordance to OECD principles

(2017) Alla P. Toropova et al.   TOXICOLOGY LETTERS

Brain-inspired cheminformatics of drug-target brain interactome, synthesis, and assay of TVP1022 derivatives

(2016) Francisco J. Romero-Durán et al.   NEUROPHARMACOLOGY

3D-QSAR and molecular docking study of LRRK2 kinase inhibitors by CoMFA and CoMSIA methods

(2016) E. Pourbasheer et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Searching therapeutic agents for treatment of Alzheimer disease using the Monte Carlo method

(2015) Mariya A. Toropova et al.   COMPUTERS IN BIOLOGY AND MEDICINE

Design, synthesis, pharmacological evaluation, QSAR analysis, molecular modeling and ADMET of novel donepezil–indolyl hybrids as multipotent cholinesterase/monoamine oxidase inhibitors for the potential treatment of Alzheimer's disease

(2014) Oscar M. Bautista-Aguilera et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Topological Fingerprints as an Aid in Finding Structural Patterns for LRRK2 Inhibition

(2014) Iiris Kahn et al.   Molecular Informatics

CORAL: QSAR modeling of toxicity of organic chemicals towards Daphnia magna

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

Navigating the kinome

(2011) James T Metz et al.   Nature Chemical Biology