List of works - Supratik Kar

In vitro and in silico study of mixtures cytotoxicity of metal oxide nanoparticles to Escherichia coli: a mechanistic approach

scientific article published in 2022

Applicability Domain: A Step Toward Confident Predictions and Decidability for QSAR Modeling

scientific article published on 01 January 2018

Can Toxicity for Different Species be Correlated?

scientific article published in July 2016

Comparative studies on some metrics for external validation of QSPR models

scientific article published on 17 January 2012

Current Status in the Design and Development of Agonists and Antagonists of Adenosine A3 Receptor as Potential Therapeutic Agents

scientific article published on 01 January 2019

Development and validation of regression-based QSAR models for quantification of contributions of molecular fragments to skin sensitization potency of diverse organic chemicals

scientific article published on 29 August 2013

Exploration of Computational Approaches to Predict the Toxicity of Chemical Mixtures

article

Exploring Simple, Interpretable, and Predictive QSPR Model of Fullerene C60 Solubility in Organic Solvents

scientific article published in January 2017

Extrapolating between toxicity endpoints of metal oxide nanoparticles: Predicting toxicity to Escherichia coli and human keratinocyte cell line (HaCaT) with Nano-QTTR.

scientific article published on 11 January 2016

First report on development of quantitative interspecies structure–carcinogenicity relationship models and exploring discriminatory features for rodent carcinogenicity of diverse organic chemicals using OECD guidelines ⬇️

scientific article published on 04 January 2012

First report on interspecies quantitative correlation of ecotoxicity of pharmaceuticals.

scientific article published on 9 August 2010

First report on predictive chemometric modeling, 3D-toxicophore mapping and in silico screening of in vitro basal cytotoxicity of diverse organic chemicals

scientific article published on 2 November 2012

Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS

How Precise Are Our Quantitative Structure-Activity Relationship Derived Predictions for New Query Chemicals?

scientific article published on 19 September 2018

Impact of Pharmaceuticals on the Environment: Risk Assessment Using QSAR Modeling Approach

scientific article published on 01 January 2018

Importance of Applicability Domain of QSAR Models

In Silico Models for Ecotoxicity of Pharmaceuticals.

scientific article published in January 2016

Inhibitors or toxins? Large library target-specific screening of fullerene-based nanoparticles for drug design purpose.

scientific article

Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach

scientific article published on 20 July 2018

In vitro and in silico modeling of perfluoroalkyl substances mixture toxicity in an amphibian fibroblast cell line

scientific article published on 21 May 2019

Lead Hopping for PfDHODH Inhibitors as Antimalarials Based on Pharmacophore Mapping, Molecular Docking and Comparative Binding Energy Analysis (COMBINE): A Three-Layered Virtual Screening Approach

scientific article published on 07 September 2012

Nano-quantitative structure–activity relationship modeling using easily computable and interpretable descriptors for uptake of magnetofluorescent engineered nanoparticles in pancreatic cancer cells

article

Open access in silico tools to predict the ADMET profiling of drug candidates

scientific article published on 31 July 2020

Optoelectronic Properties of C60 and C70 Fullerene Derivatives: Designing and Evaluating Novel Candidates for Efficient P3HT Polymer Solar Cells

scientific article published on 16 July 2019

Periodic table-based descriptors to encode cytotoxicity profile of metal oxide nanoparticles: a mechanistic QSTR approach

scientific article

Pharmacophore mapping-based virtual screening followed by molecular docking studies in search of potential acetylcholinesterase inhibitors as anti-Alzheimer's agents.

scientific article

Prediction of Milk/Plasma Concentration Ratios of Drugs and Environmental Pollutants Using In Silico Tools: Classification and Regression Based QSARs and Pharmacophore Mapping.

scientific article published on July 2013

Prediction of hERG Potassium Channel Blocking Actions Using Combination of Classification and Regression Based Models: A Mixed Descriptors Approach

scientific article published on 30 November 2012

QSAR modeling of adipose/blood partition coefficients of Alcohols, PCBs, PBDEs, PCDDs and PAHs: A data gap filling approach

scientific article published on 28 October 2018

QSAR modeling of toxicity of diverse organic chemicals to Daphnia magna using 2D and 3D descriptors.

scientific article published on 31 December 2009

QSAR of phytochemicals for the design of better drugs.

scientific article

QSAR with quantum topological molecular similarity indices: toxicity of aromatic aldehydes to Tetrahymena pyriformis.

scientific article published in January 2010

Quantification of contributions of molecular fragments for eye irritation of organic chemicals using QSAR study

scientific article

Quantitative structure-property relationship model leading to virtual screening of fullerene derivatives: Exploring structural attributes critical for photoconversion efficiency of polymer solar cell acceptors

Recent Advances of Computational Modeling for Predicting Drug Metabolism: A Perspective.

scientific article published in January 2017

Recent Advances of In-Silico Modeling of Potent Antagonists for the Adenosine Receptors

scientific article published on 01 January 2019

Single or mixture halogenated chemicals? Risk assessment and developmental toxicity prediction on zebrafish embryos based on weighted descriptors approach

scientific article published on 12 July 2018

Some case studies on application of "r(m)2" metrics for judging quality of quantitative structure-activity relationship predictions: emphasis on scaling of response data

scientific article

The kernel-weighted local polynomial regression (KwLPR) approach: an efficient, novel tool for development of QSAR/QSAAR toxicity extrapolation models

scientific article published on 12 February 2021

The rm2 metrics and regression through origin approach: reliable and useful validation tools for predictive QSAR models (Commentary on 'Is regression through origin useful in external validation of QSAR models?').

scientific article published on 29 May 2014

Therapeutics for COVID-19: from computation to practices-where we are, where we are heading to

scientific article published on 02 September 2020

Toward comprehension of multiple human cells uptake of engineered nano metal oxides: quantitative inter cell line uptake specificity (QICLUS) modeling

scientific article published on 25 October 2018

List of works by Supratik Kar

<i>In vitro</i> and <i>in silico</i> study of mixtures cytotoxicity of metal oxide nanoparticles to <i>Escherichia coli</i>: a mechanistic approach

Applicability Domain: A Step Toward Confident Predictions and Decidability for QSAR Modeling

Can Toxicity for Different Species be Correlated?

Comparative studies on some metrics for external validation of QSPR models

Current Status in the Design and Development of Agonists and Antagonists of Adenosine A3 Receptor as Potential Therapeutic Agents

Development and validation of regression-based QSAR models for quantification of contributions of molecular fragments to skin sensitization potency of diverse organic chemicals

Exploration of Computational Approaches to Predict the Toxicity of Chemical Mixtures

Exploring Simple, Interpretable, and Predictive QSPR Model of Fullerene C60 Solubility in Organic Solvents

Extrapolating between toxicity endpoints of metal oxide nanoparticles: Predicting toxicity to Escherichia coli and human keratinocyte cell line (HaCaT) with Nano-QTTR.

First report on development of quantitative interspecies structure–carcinogenicity relationship models and exploring discriminatory features for rodent carcinogenicity of diverse organic chemicals using OECD guidelines ⬇️

First report on interspecies quantitative correlation of ecotoxicity of pharmaceuticals.

First report on predictive chemometric modeling, 3D-toxicophore mapping and in silico screening of in vitro basal cytotoxicity of diverse organic chemicals

Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS

How Precise Are Our Quantitative Structure-Activity Relationship Derived Predictions for New Query Chemicals?

Impact of Pharmaceuticals on the Environment: Risk Assessment Using QSAR Modeling Approach

Importance of Applicability Domain of QSAR Models

In Silico Models for Ecotoxicity of Pharmaceuticals.

Inhibitors or toxins? Large library target-specific screening of fullerene-based nanoparticles for drug design purpose.

Insight into the optoelectronic properties of designed solar cells efficient tetrahydroquinoline dye-sensitizers on TiO2(101) surface: first principles approach

In vitro and in silico modeling of perfluoroalkyl substances mixture toxicity in an amphibian fibroblast cell line

Lead Hopping for PfDHODH Inhibitors as Antimalarials Based on Pharmacophore Mapping, Molecular Docking and Comparative Binding Energy Analysis (COMBINE): A Three-Layered Virtual Screening Approach

Nano-quantitative structure–activity relationship modeling using easily computable and interpretable descriptors for uptake of magnetofluorescent engineered nanoparticles in pancreatic cancer cells

Open access in silico tools to predict the ADMET profiling of drug candidates

Optoelectronic Properties of C60 and C70 Fullerene Derivatives: Designing and Evaluating Novel Candidates for Efficient P3HT Polymer Solar Cells

Periodic table-based descriptors to encode cytotoxicity profile of metal oxide nanoparticles: a mechanistic QSTR approach

Pharmacophore mapping-based virtual screening followed by molecular docking studies in search of potential acetylcholinesterase inhibitors as anti-Alzheimer's agents.

Prediction of Milk/Plasma Concentration Ratios of Drugs and Environmental Pollutants Using In Silico Tools: Classification and Regression Based QSARs and Pharmacophore Mapping.

Prediction of hERG Potassium Channel Blocking Actions Using Combination of Classification and Regression Based Models: A Mixed Descriptors Approach

QSAR modeling of adipose/blood partition coefficients of Alcohols, PCBs, PBDEs, PCDDs and PAHs: A data gap filling approach

QSAR modeling of toxicity of diverse organic chemicals to Daphnia magna using 2D and 3D descriptors.

QSAR of phytochemicals for the design of better drugs.

QSAR with quantum topological molecular similarity indices: toxicity of aromatic aldehydes to Tetrahymena pyriformis.

Quantification of contributions of molecular fragments for eye irritation of organic chemicals using QSAR study

Quantitative structure-property relationship model leading to virtual screening of fullerene derivatives: Exploring structural attributes critical for photoconversion efficiency of polymer solar cell acceptors

Recent Advances of Computational Modeling for Predicting Drug Metabolism: A Perspective.

Recent Advances of In-Silico Modeling of Potent Antagonists for the Adenosine Receptors

Single or mixture halogenated chemicals? Risk assessment and developmental toxicity prediction on zebrafish embryos based on weighted descriptors approach

Some case studies on application of "r(m)2" metrics for judging quality of quantitative structure-activity relationship predictions: emphasis on scaling of response data

The kernel-weighted local polynomial regression (KwLPR) approach: an efficient, novel tool for development of QSAR/QSAAR toxicity extrapolation models

The rm2 metrics and regression through origin approach: reliable and useful validation tools for predictive QSAR models (Commentary on 'Is regression through origin useful in external validation of QSAR models?').

Therapeutics for COVID-19: from computation to practices-where we are, where we are heading to

Toward comprehension of multiple human cells uptake of engineered nano metal oxides: quantitative inter cell line uptake specificity (QICLUS) modeling