Comprehension of drug toxicity: software and databases
AA Toropov, AP Toropova, I Raska Jr… - Computers in biology …, 2014 - Elsevier
Quantitative structure–property/activity relationships (QSPRs/QSARs) are a tool (in silico) to
rapidly predict various endpoints in general, and drug toxicity in particular. However, this …
rapidly predict various endpoints in general, and drug toxicity in particular. However, this …
Application of SMILES notation based optimal descriptors in drug discovery and design
AM Veselinovic, JB Veselinovic… - Current topics in …, 2015 - ingentaconnect.com
SMILES notation based optimal descriptors as a universal tool for the QSAR analysis with
further application in drug discovery and design is presented. The basis of this QSAR …
further application in drug discovery and design is presented. The basis of this QSAR …
QSAR as a random event: modeling of nanoparticles uptake in PaCa2 cancer cells
Quantitative structure–property/activity relationships (QSPRs/QSARs) are a tool to predict
various endpoints for various substances. The “classic” QSPR/QSAR analysis is based on …
various endpoints for various substances. The “classic” QSPR/QSAR analysis is based on …
Optimal descriptor as a translator of eclectic data into prediction of cytotoxicity for metal oxide nanoparticles under different conditions
Abstract The Monte Carlo technique has been used to build up quantitative structure–activity
relationships (QSARs) for prediction of dark cytotoxicity and photo-induced cytotoxicity of …
relationships (QSARs) for prediction of dark cytotoxicity and photo-induced cytotoxicity of …
CORAL software: prediction of carcinogenicity of drugs by means of the Monte Carlo method
AP Toropova, AA Toropov - European Journal of Pharmaceutical Sciences, 2014 - Elsevier
Methodology of building up and validation of models for carcinogenic potentials of drugs by
means of the CORAL software is described. The QSAR analysis by the CORAL software …
means of the CORAL software is described. The QSAR analysis by the CORAL software …
Ecotoxicological QSAR modeling of organic compounds against fish: Application of fragment based descriptors in feature analysis
Organic compounds (OCs) constitute an enormously large class of highly persistent and
toxic chemicals widely used for various purposes throughout the world. Their increased …
toxic chemicals widely used for various purposes throughout the world. Their increased …
Correlation intensity index: Building up models for mutagenicity of silver nanoparticles
AA Toropov, AP Toropova - Science of The Total Environment, 2020 - Elsevier
Nanomaterials become significant component of economics. Consequently, nanomaterials
become object of environmental sciences. There is a traditional list of endpoints which are …
become object of environmental sciences. There is a traditional list of endpoints which are …
QSAR models for nitrogen containing monophosphonate and bisphosphonate derivatives as human farnesyl pyrophosphate synthase inhibitors based on Monte …
Human farnesyl pyrophosphate synthase (hFPPS) is a well-settled therapeutic target and it
is an enzyme of the mevalonate pathway which catalyzes the biosynthesis of the C-15 …
is an enzyme of the mevalonate pathway which catalyzes the biosynthesis of the C-15 …
SMILES-based QSAR model for arylpiperazines as high-affinity 5-HT1A receptor ligands using CORAL
AM Veselinović, JB Milosavljević, AA Toropov… - European journal of …, 2013 - Elsevier
A predictive quantitative structure–activity relationships model of arylpiperazines as high-
affinity 5-HT1A receptor ligands was developed using CORAL software (http://www. insilico …
affinity 5-HT1A receptor ligands was developed using CORAL software (http://www. insilico …
Monte Carlo method based QSAR studies of Mer kinase inhibitors in compliance with OECD principles
Monte Carlo method based QSAR studies for inhibitors of Mer kinase, a potential novel
target for cancer treatment, has been carried out using balance of correlation technique. The …
target for cancer treatment, has been carried out using balance of correlation technique. The …