Partha Pratim Roy

On some aspects of variable selection for partial least squares regression models

QSAR and Combinatorial Science · 1970 · journal article

On two novel parameters for validation of predictive QSAR models

Molecules · 1970 · journal article

Development of a Substrate-Activity Based Approach To Identify the Major Human Liver P-450 Catalysts of Cyclophosphamide and Ifosfamide Activation Based on cDNA-Expressed Activities and Liver Microsomal P-450 Profiles

1999

Exploring the impact of size of training sets for the development of predictive QSAR models

Chemometrics and Intelligent Laboratory Systems · 1970 · journal article

Role of human liver microsomal CYP3A4 and CYP2B6 in catalyzing N-dechloroethylation of cyclophosphamide and ifosfamide

2000

QSAR modeling is not "Push a button and find a correlation": A case study of toxicity of (Benzo-)triazoles on Algae

Molecular Informatics · 1970 · journal article

1,3,4-Oxadiazoles: An emerging scaffold to target growth factors, enzymes and kinases as anticancer agents

European Journal of Medicinal Chemistry · 1970 · journal article

Comparative chemometric modeling of cytochrome 3A4 inhibitory activity of structurally diverse compounds using stepwise MLR, FA-MLR, PLS, GFA, G/PLS and ANN techniques

European Journal of Medicinal Chemistry · 1970 · journal article

The Antibody Drug Absorption Following Subcutaneous or Intramuscular Administration and Its Mathematical Description by Coupling Physiologically Based Absorption Process with the Conventional Compartment Pharmacokinetic Model

2013

Daphnia and fish toxicity of (benzo)triazoles: Validated QSAR models, and interspecies quantitative activity-activity modelling

Journal of Hazardous Materials · 1970 · journal article

Superoxide generation by lipoxygenase in the presence of NADH and NADPH

1994

Demonstrating Bioequivalence of Locally Acting Orally Inhaled Drug Products (OIPs): Workshop Summary Report

2010

QSAR studies of CYP2D6 inhibitor aryloxypropanolamines using 2D and 3D descriptors

Chemical Biology and Drug Design · 1970 · journal article

On further application of r<inf>m</inf>² as a metric for validation of QSAR models

Journal of Chemometrics · 1970 · journal article

Activation of oxazaphosphorines by cytochrome P450: Application to gene-directed enzyme prodrug therapy for cancer

2005

QSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (benzo-)triazoles

Journal of Computational Chemistry · 1970 · journal article

Stereoselective Metabolism of Ifosfamide by Human P-450s 3A4 and 2B6. Favorable Metabolic Properties of R-Enantiomer

1999

Comparative QSAR studies of CYP1A2 inhibitor flavonoids using 2D and 3D descriptors

Chemical Biology and Drug Design · 1970 · journal article

Synthesis, thymidine phosphorylase inhibitory and computational study of novel 1,3,4-oxadiazole-2-thione derivatives as potential anticancer agents

Computational Biology and Chemistry · 1970 · journal article

Role of Pharmacokinetics in Establishing Bioequivalence for Orally Inhaled Drug Products: Workshop Summary Report

2011

Molecular docking and QSAR studies of aromatase inhibitor androstenedione derivatives

Journal of Pharmacy and Pharmacology · 1970 · journal article

QSAR of adenosine receptor antagonists: Exploring physicochemical requirements for binding of pyrazolo[4,3-e]-1,2,4-triazolo[1,5-c]pyrimidine derivatives with human adenosine A <inf>3</inf> receptor subtype

Bioorganic and Medicinal Chemistry Letters · 1970 · journal article

QSPR of the bioconcentration factors of non-ionic organic compounds in fish using extended topochemical atom (ETA) indices

SAR and QSAR in Environmental Research · 1970 · journal article

Oxadiazole derivatives: Histone deacetylase inhibitors in anticancer therapy and drug discovery

2022

1,3,4-oxadiazoles as telomerase inhibitor: Potential anticancer agents

Anti-Cancer Agents in Medicinal Chemistry · 1970 · journal article

Discovery of novel VEGFR2-TK inhibitors by phthalimide pharmacophore based virtual screening, molecular docking, MD simulation and DFT

2023

Docking and 3D-QSAR studies of diverse classes of human aromatase (CYP19) inhibitors

Journal of Molecular Modeling · 1970 · journal article

QSAR of cytochrome inhibitors

Expert Opinion on Drug Metabolism and Toxicology · 1970 · journal article

Lipoxygenase‐mediated glutathione oxidation and superoxide generation

1995

Exploring QSAR and QAAR for inhibitors of cytochrome P450 2A6 and 2A5 enzymes using GFA and G/PLS techniques

European Journal of Medicinal Chemistry · 1970 · journal article

Phthalimides Represent a Promising Scaffold for Multi‐Targeted Anticancer Agents

2023

Predictive classification-based QSTR models for toxicity study of diverse pesticides on multiple avian species

Environmental Science and Pollution Research · 2021 · journal article

In silico selectivity modeling of pyridine and pyrimidine based CYP11B1 and CYP11B2 inhibitors: A case study

Journal of Molecular Graphics and Modelling · 2022 · journal article

In silico local QSAR modeling of bioconcentration factor of organophosphate pesticides

In Silico Pharmacology · 2021 · journal article

Pharmacokinetic properties of combination oxycodone plus racemic ibuprofen: Two randomized, open-label, crossover studies in healthy adult volunteers

2004

Synthesis and evaluation of anticancer activity of 1, 3, 4-oxadiazole derivatives against ehrlich ascites carcinoma bearing mice and their correlation with histopathology of liver

Indian Journal of Pharmaceutical Education and Research · 1970 · journal article

Acute Rat and Mouse Oral Toxicity Determination of Anticholinesterase Inhibitor Carbamate Pesticides: A QSTR Approach

Molecular Informatics · 1970 · journal article

1,3,4-Oxadiazole: An Emerging Scaffold to Inhibit the Thymidine Phosphorylase as an Anticancer Agent

Current Medicinal Chemistry · 2024 · journal article

Oxidation of ascorbic acid by lipoxygenase: Effect of selected chemicals

1996

Discovery of potential 1,2,4-triazole derivatives as aromatase inhibitors for breast cancer: pharmacophore modelling, virtual screening, docking, ADMET and MD simulation

2024

Aquatic toxicity prediction of diverse pesticides on two algal species using QSTR modeling approach

Environmental Science and Pollution Research · 2022 · journal article

The modulatory role of prime identified compounds in Geophila repens in mitigating scopolamine-induced neurotoxicity in experimental rats of Alzheimer's disease via attenuation of cholinesterase, β-secretase, MAPt levels and inhibition of oxidative stress imparts inflammation

2021

Regulatory utility of physiologically based pharmacokinetic modeling for assessing food impact in bioequivalence studies: A workshop summary report

2023

Pharmacophore based virtual screening of cholinesterase inhibitors: search of new potential drug candidates as antialzheimer agents

In Silico Pharmacology · 2022 · journal article

Pharmacophore mapping, molecular docking and QSAR studies of structurally diverse compounds as CYP2B6 inhibitors

Molecular Simulation · 1970 · journal article

Thiazolidinedione an auspicious scaffold as PPAR-γ agonist: its possible mechanism to Manoeuvre against insulin resistant diabetes mellitus

2024

Evaluation of CADASTER QSAR Models for the Aquatic Toxicity of (Benzo)triazoles and Prioritisation by Consensus Prediction

2013

In silico Strategy: A Promising Implement in the Development ofMultitarget Drugs against Neurodegenerative Diseases

2023

Discovery of newer 1,3,4-Oxadiazole clubbed Isoindoline-1,3-dione derivatives as potential anticancer agents: Design, machine learning, synthesis, molecular docking, ADMET, DFT and MD simulation

2025

Integrated predictive QSAR, Read Across, and q-RASAR analysis for diverse agrochemical phytotoxicity in oat and corn: A consensus-based approach for risk assessment and prioritization

Environmental Science and Pollution Research · 2024 · journal article

Multilayered screening for multi-targeted anti-Alzheimer’s and anti-Parkinson’s agents through structure-based pharmacophore modelling, MCDM, docking, molecular dynamics and DFT: a case study of HDAC4 inhibitors

2025

The QSPR-THESAURUS: The Online Platform of the CADASTER Project

2014

First report on exploration of structural features of natural compounds (NPACT database) for anti-breast cancer activity (MCF-7): QSAR-based virtual screening, molecular docking, ADMET, MD simulation, and DFT studies

2024

Effect of azole antifungals ketoconazole and fluconazole on the pharmacokinetics of dexloxiglumide

2005

Erratum: On two novel parameters for validation of predictive QSAR models (Molecules (2009) 14 (1660-1701))

Molecules · 1970 · journal article

Effect of Multiple‐Dose Dexloxiglumide on the Pharmacokinetics of Oral Contraceptives in Healthy Women

2005

Bioavailability Study of a 1200 mg Miconazole Nitrate Vaginal Ovule in Healthy Female Adults

2002

Conformational behavior of cyclic CCK‐related peptides determined by 400‐MHz ¹H‐nmr: Relationships with affinity and selectivity for brain receptors

1989

A QSAR study of biphenyl analogues of 2-nitroimidazo-[2, 1-b] [1, 3]-oxazines as antitubercular agents using genetic function approximation

Medicinal Chemistry · 1970 · journal article

Discovery of novel 1,3,4-oxadiazole derivatives as anticancer agents targeting thymidine phosphorylase: pharmacophore modelling, virtual screening, molecular docking, ADMET and DFT analysis

SAR and QSAR in Environmental Research · 2025 · journal article

First QSTR Report on Allium Cepa Phytotoxicity of Pesticides

2021

Pharmacokinetic Profile of Dexloxiglumide

2006

Exploring QSAR for CYP11B2 binding affinity and CYP11B2/CYP11B1 selectivity of diverse functional compounds using GFA and G/PLS techniques

Journal of Enzyme Inhibition and Medicinal Chemistry · 1970 · journal article

Classical and 3D-QSAR studies of cytochrome 17 inhibitor imidazole-substituted biphenyls

Molecular Simulation · 1970 · journal article

Use of the Same Model or Modeling Strategy Across Multiple Submissions: Focus on Complex Drug Products

2024

In silico soil degradation and ecotoxicity analysis of veterinary pharmaceuticals on terrestrial species: first report

Toxicology Research · 2024 · journal article

Network pharmacology and bioinformatics based investigation of <i>Phyllanthus fraternus</i> : herb-drug interaction study

2023

Exploring QSARs for binding affinity of azoles with CYP2B and CYP3A enzymes using GFA and G/PLS techniques

Chemical Biology and Drug Design · 1970 · journal article

1,3,4‐Thiadiazole Derivatives as VEGFR‐2 Inhibitors and Its Molecular Insight for Cancer Therapy

Chemistry & Biodiversity · 2025 · journal article

Design and combinatorial library generation of 1H 1,4 benzodiazepine 2,5 diones as photosystem-II inhibitors: A public QSAR approach

2017

Rhodamine and functionalised azobenzene condensed fluorescent turn on novel receptor for the selective and sensitive detection of Hg2+: a combined experimental and theoretical study

RSC Advances · 1970 · journal article

Sterodin®, a novel immunostimulating drug: Some toxicological and pharmacological evaluations in vivo, and drug-lipid interaction studies in vitro

Acta Pharmaceutica · 1970 · journal article

&lt;b&gt;Combinatorial Design of Imidazole/Triazole Linked Aryl-Substituted Derivatives as CYP17 Inhibitors Exploring Hansch and Molecular Docking Approach&lt;/b&gt;

2025

Bioremediation of Textile Azo Dyes Amido Black 10B, Reactive Black 5, Reactive Blue 160 by &amp;lt;i&amp;gt;Lentinus squarrosulus&amp;lt;/i&amp;gt; AF5 and Assessment of Toxicity of the Degraded Metabolites

2024

QSTR Analysis of Acute Rat Oral Toxicity of Amide Pesticides

2020

Whole Cell Arsenic Biosensor- A Cheap Technology for Bioavailable Arsenic (As) Determination

2015

Anti-Cancer, Pharmacokinetic and Biodistribution Studies of Cremophor EL Free Alternative Paclitaxel Formulation

2013

Evaluation of Single‐ and Multiple‐Dose Pharmacokinetics of Synthetic Conjugated Estrogens, A (Cenestin®) Tablets: A Slow‐Release Estrogen Replacement Product

2002

Unraveling the synthetic strategy, structure activity relationship of azetidinones: Insights into their multidrug and toxin extrusion protein (MATE transporter) inhibition facilitating drug development against MDR

2025

Unveiling the interspecies correlation and sensitivity factor analysis of rat and mouse acute oral toxicity of antimicrobial agents: first QSTR and QTTR Modeling report

Toxicology Research · 2024 · journal article

In silico Predictive Phytotoxicity Modeling of lactuca sativa of Personal Care Product Ingredients

2021

Preparation, Evaluation and in vitro- in vivo Correlation (IVIVC) study of Lamivudine Loaded Microspheres.

2008

The single-dose pharmacokinetics of the novel CCK1 receptor antagonist, dexloxiglumide, are not influenced by age and gender

2005

Role of antioxidants on docetaxel-induced in vitro lipid peroxidation using malondialdehyde as model marker: An experimental and in silico approach

Medicinal Chemistry Research · 1970 · journal article

Exploring QSAR of hydroxyphenylureas as antioxidants using physicochemical and electrotopological state atom parameters

Molecular Simulation · 1970 · journal article

A computational-based search of natural product derived multi-target ligands for the management of Alzheimer’s and Parkinson’s disease using structure-based pharmacophore modelling, virtual screening, MD docking, free energy analysis, ADMET profiling and DFT studies

SAR and QSAR in Environmental Research · 2025 · journal article

Fungicidal SDH Inhibitors in Agriculture: Regulation and Future Perspectives

2025

Role of Target Fishing in Discovery of Novel Anti-Alzheimer’s Agents: In Silico Applications

2023

Direct Torque Control of PMSM following Duty Ratio Modulation with MTPA Scheme

2022

Computational and experimental validation of free radical scavenging properties of high‐performance thin‐layer chromatography quantified phenyl myristate in <i>Homalium nepalense</i>

2020

Movie Recommendation System using Sentiment Analysis from Microblogging\n Data

2018

Quantitative structure-activity relationship and combinatorial design of 1,3,4-oxadiazolebased thymidine phosphorylase inhibitors as potential anti-cancer agents

Current Science · 1970 · journal article

Exploring the QSAR analysis of imidazole-4, 5- and pyrazine-2,3-dicarboxamides derivatives using online available resources

Letters in Drug Design and Discovery · 1970 · journal article

Reply to the comment of S. Rayne on "qSAR model reproducibility and applicability: A case study of rate constants of hydroxyl radical reaction models applied to polybrominated diphenyl ethers and (Benzo-)triazoles"

Journal of Computational Chemistry · 1970 · journal article

Machine learning-based structural analysis of OATP1B1 interactors/non-interactors: Discriminating toxic and non-toxic alerts for transporter-mediated toxicity

2025

Predictive QSAR Models Followed by Toxicity, Molecular Docking, and Molecular Dynamics Simulation in Search of Azole Derivatives as AChE Inhibitors for the Treatment of Alzheimer's Disease

2025

Exploring QSTR and q-RASTR modeling of agrochemical toxicity on cabbage for environmental safety and human health

Environmental Science and Pollution Research · 2025 · journal article

In-Silico Approaches in Drug Discovery and Design of Anti-Allergic Agents

2020

ChemInform Abstract: 1,3,4‐Oxadiazoles: An Emerging Scaffold to Target Growth Factors, Enzymes and Kinases as Anticancer Agents

2015

Soil degradation toxicity potential (DT50) of VPs followed by biodegradability and leaching: Exploration of possible aquatic and terrestrial component toxicity through QSAR, q-RASAR, and comprehensive screening

Environmental Science and Pollution Research · 2026 · journal article

QSAR, q-RASAR and intelligent consensus-based predictions of agrochemicals for Tomato (Solanum lycopersicum) phytotoxicity: risk assessment, food safety and sustainability

Toxicology and Environmental Health Sciences · 2025 · journal article

When Antifungals Attack: Terbinafine Associated Thrombotic Thrombocytopenic Purpura (TTP)

2025

Current Perspectives on Pyrazole Scaffolds and Their Potential Impact on Alzheimer's Disease

2025

Chaos Theory Based Gravitational Search Algorithm For Medical Image Segmentation

2024

Direct Torque Control of PMSM following Advanced Duty Ratio Modulation with MTPA Scheme

2023

Sliding Mode Speed Control of a Permanent Magnet Synchronous Motor using Twelve Sectors Modified DTC

2022

Cytokeratins: A potential biomarker among smokers – An observational study in Indian population

2022

Nutraceuticals of Pharmaceutical Importance and Their Applications

2021

Indic Handwritten Script Identification using Offline-Online Multimodal\n Deep Network

2018

Application of GFA-MLR and G/PLS techniques in QSAR/QSPR studies with application in medicinal chemistry and predictive toxicology

Handbook of Genetic Programming Applications · 1970 · book chapter

Combined experimental and in silico approaches for exploring antiperoxidative potential of structurally diverse classes of antioxidants on docetaxel-induced lipid peroxidation using 4-HNE as the model marker

Bioorganic Chemistry · 1970 · journal article

A comprehensive review on azole-based hydroxamic acid analogs as histone deacetylases (HDACs) inhibitors

Future Medicinal Chemistry · 2026 · journal article

Therapeutic potential of Oxalis corniculata in circumventing Alzheimer's disease through in vitro and in silico investigations

2026

Design and combinatorial library generation of azole derivatives as anticancer agents: QSAR, molecular docking and dynamic approach

Letters in Drug Design & Discovery · 2025 · journal article

Author response for "Rhodamine and functionalised azobenzene condensed fluorescent &lt;i&gt;turn on&lt;/i&gt; novel receptor for the selective and sensitive detection of Hg&lt;sup&gt;2+&lt;/sup&gt;: a combined experimental and theoretical study"

2025

Considering Opportunities and Challenges When Implementing the Model Master File Framework – a Meeting Report

2025

Combinatorial Design of Imidazole/Triazole Linked Aryl-Substituted Derivatives as CYP17 Inhibitors Exploring Hansch and Molecular Docking Approach

2025

The United States of America

2025

Effect of π⋯π interactions on the conductivity of two 1D coordination polymers through one-pot crystallization

2025

EEG-Based Mental Imagery Task Adaptation via Ensemble of Weight-Decomposed Low-Rank Adapters

2024

Physico-chemical characterization, energy dynamics and anti-cancer efficacy of Conium maculatum homeopathic formulations against prostate cancer cell lines

2024

Deep Learning Approaches for Crop Disease Classification: Adapting to Environmental Challenges and Hazy Conditions

2024

The designed synthesis, recognition, and possible applications of Zn(III) complex

2023

Analysis of cell cycle activity by expression of p-53 protein in different gingival overgrowths: An immunohistochemistry-based pilot study

2022

Assessment of the effect of triclosan on neuronal cells cause neurological disorders

2019

Word Level Font-to-Font Image Translation using Convolutional Recurrent\n Generative Adversarial Networks

2018

Exploring QSAR of Some Antitubercular Agents

2017

CCDC 1450811: Experimental Crystal Structure Determination

2017

CCDC 1450813: Experimental Crystal Structure Determination

2017

CCDC 1450812: Experimental Crystal Structure Determination

2017

A New Method for Writer Identification based on Histogram Symbolic Representation

2014

A Two-Stage Approach for Word Spotting in Graphical Documents

2013

An Efficient Coarse-to-Fine Indexing Technique for Fast Text Retrieval in Historical Documents

2012

Approche multi-niveaux pour la recherche de texte par l'exemple dans les images de documents historiques

2012

Terrestrial Toxicity of (Benzo) Triazoles Modeled by QSAR

2012

Signature based Document Retrieval using GHT of Background Information

2012

Signature Segmentation from Machine Printed Documents using Conditional Random Field

2011

Exploring the QSARs for OH Tropospheric Degradation of VOCs using freely available online descriptors

2011

QSAR Prediction of Aquatic Toxicity of Triazoles and Benzo-Triazoles, 6th Int. Symposium on Computational Methods in Toxicology and Pharmacology Integrating Internet Resources (CMTPI-2011), Maribor, Slovenia 3th-7th September 2011. Platform

2011

Hydroxyl radical reaction rate constant model

2011

QSAR Prediction of Aquatic Toxicity of Triazoles and Benzo-Triazoles

2011

DATA SETS DATA SETS Experimental data of aquatic and mammalian toxicity of Experimental data of aquatic and mammalian toxicity of BTAZs (also included in the ECHA list) were collected from the Footpr (also included in the ECHA list) were collected from the Footpr int database (2).

2009

Comparison of Bioequivalency of Single‐Dose Oxycodone/Ibuprofen Combination With Oxycodone or Ibuprofen Alone

2003

The Effect of Food on The Absorption of An Oxycodone Ibuprofen Combination Tablet Formulation Following A Single Dose Administration

2003

Intercatenated Coordination Polymers (ICPs) of Carboxylato Bridged Zn(II)-Isoniazid and Their Electrical Conductivity

Crystal Growth and Design · 1970 · journal article

The QSPR-THESAURUS: The online platform of the CADASTER project

ATLA Alternatives to Laboratory Animals · 1970 · journal article

Evaluation of CADASTER QSAR models for the aquatic toxicity of (benzo)triazoles and prioritisation by consensus prediction

ATLA Alternatives to Laboratory Animals · 1970 · journal article