QSPR/QSAR: State-of-art, weirdness, the future
AA Toropov, AP Toropova - Molecules, 2020 - mdpi.com
Ability of quantitative structure–property/activity relationships (QSPRs/QSARs) to serve for
epistemological processes in natural sciences is discussed. Some weirdness of …
epistemological processes in natural sciences is discussed. Some weirdness of …
Discovery of New Hydroxyethylamine Analogs against 3CLpro Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation, and Structure …
The novel coronavirus, SARS-CoV-2, has caused a recent pandemic called COVID-19 and
a severe health threat around the world. In the current situation, the virus is rapidly …
a severe health threat around the world. In the current situation, the virus is rapidly …
QSAR as a random event: criteria of predictive potential for a chance model
AA Toropov, AP Toropova - Structural Chemistry, 2019 - Springer
Abstract The CORAL software (http://www. insilico. eu/coral) was suggested as a tool to build
up quantitative structure–property/activity relationships (QSPRs/QSARs). This software is …
up quantitative structure–property/activity relationships (QSPRs/QSARs). This software is …
Development of prediction model for fructose-1, 6-bisphosphatase inhibitors using the Monte Carlo method
ABSTRACT Fructose-1, 6-bisphosphatase (FBPase) is an enzyme important for regulation of
gluconeogenesis, which is a major process in the liver responsible for glucose production …
gluconeogenesis, which is a major process in the liver responsible for glucose production …
The searching for agents for Alzheimer's disease treatment via the system of self-consistent models
Robust quantitative structure-activity relationships (QSARs) for hBACE-1 inhibitors (pIC50)
for a large database (n= 1706) are established. New statistical criteria of the predictive …
for a large database (n= 1706) are established. New statistical criteria of the predictive …
Prediction of the adsorption coefficients of some aromatic compounds on multi-wall carbon nanotubes by the Monte Carlo method
S Ahmadi, A Akbari - SAR and QSAR in Environmental Research, 2018 - Taylor & Francis
In this investigation, quantitative structure–property relationship (QSPR) modelling of
adsorption coefficients of 69 aromatic compounds on multi-wall carbon nanotubes …
adsorption coefficients of 69 aromatic compounds on multi-wall carbon nanotubes …
In silico enhancement of azo dye adsorption affinity for cellulose fibre through mechanistic interpretation under guidance of QSPR models using Monte Carlo method …
Azo dyes are a group of chemical moieties joined by azo (-N= N-) group with potential
usefulness in different industrial applications. But these dyes are not devoid of hazardous …
usefulness in different industrial applications. But these dyes are not devoid of hazardous …
SARS-CoV Mpro inhibitory activity of aromatic disulfide compounds: QSAR model
AA Toropov, AP Toropova, AM Veselinović… - Journal of …, 2022 - Taylor & Francis
The main protease (Mpro) of SARS-associated coronavirus (SARS-CoV) had caused a high
rate of mortality in 2003. Current events (2019–2020) substantiate important challenges for …
rate of mortality in 2003. Current events (2019–2020) substantiate important challenges for …
Good and bad molecular fingerprints for human rhinovirus 3C protease inhibition: Identification, validation, and application in designing of new inhibitors through …
Abstract HRV 3 C protease (HRV 3Cpro) is an important target for common cold and upper
respiratory tract infection. Keeping in view of the non-availability of drug for the treatment …
respiratory tract infection. Keeping in view of the non-availability of drug for the treatment …
Quantitative structure-activity relationship (QSAR) models and their applicability domain analysis on HIV-1 protease inhibitors by machine learning methods
Y Tian, S Zhang, H Yin, A Yan - Chemometrics and Intelligent Laboratory …, 2020 - Elsevier
Abstract HIV-1 protease inhibitors (PIs) make a vital contribution on highly active
antiretroviral therapy (HAART) of human immunodeficiency virus (HIV). In this study, 14 …
antiretroviral therapy (HAART) of human immunodeficiency virus (HIV). In this study, 14 …