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 …
The recent application of 3D-QSAR and docking studies to novel HIV-protease inhibitor drug discovery
Introduction Despite the availability of FDA approved inhibitors of HIV protease, numerous
efforts are still ongoing to achieve 'near-perfect'drugs devoid of characteristic adverse side …
efforts are still ongoing to achieve 'near-perfect'drugs devoid of characteristic adverse side …
Identifications of good and bad structural fragments of hydrazone/2, 5-disubstituted-1, 3, 4-oxadiazole hybrids with correlation intensity index and consensus …
The application of QSAR along with other in silico tools like molecular docking, and
molecular dynamics provide a lot of promise for finding new treatments for life-threatening …
molecular dynamics provide a lot of promise for finding new treatments for life-threatening …
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 …
First multi-target QSAR model for predicting the cytotoxicity of acrylic acid-based dental monomers
Objective Acrylic acid derivatives are frequently used as dental monomers and their
cytotoxicity towards various cell lines is well documented. This study aims to probe the …
cytotoxicity towards various cell lines is well documented. This study aims to probe the …
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 …
In silico characterization of aryl benzoyl hydrazide derivatives as potential inhibitors of RdRp enzyme of H5N1 influenza virus
RNA-dependent RNA polymerase (RdRp) is a potential therapeutic target for the discovery
of novel antiviral agents for the treatment of life-threatening infections caused by newly …
of novel antiviral agents for the treatment of life-threatening infections caused by newly …
Development of multi-target chemometric models for the inhibition of class I PI3K enzyme isoforms: A case study using QSAR-Co tool
AK Halder, MNDS Cordeiro - International journal of molecular sciences, 2019 - mdpi.com
The present work aims at establishing multi-target chemometric models using the recently
launched quantitative structure–activity relationship (QSAR)-Co tool for predicting the activity …
launched quantitative structure–activity relationship (QSAR)-Co tool for predicting the activity …
Multi-Target In-Silico modeling strategies to discover novel angiotensin converting enzyme and neprilysin dual inhibitors
Cardiovascular diseases, including heart failure, stroke, and hypertension, affect 608 million
people worldwide and cause 32% of deaths. Combination therapy is required in 60% of …
people worldwide and cause 32% of deaths. Combination therapy is required in 60% of …
Development of QSAR Model Based on Monte Carlo Optimization for Predicting GABAA Receptor Binding of Newly Emerging Benzodiazepines.
A Antović, R Karadžić, JV Živković… - Acta Chimica …, 2023 - search.ebscohost.com
The rising prevalence and appeal of designer benzodiazepines (DBZDs) pose a significant
public health concern. To evaluate this threat, the biological activity/potency of DBZDs was …
public health concern. To evaluate this threat, the biological activity/potency of DBZDs was …