Probir Kumar Ojha

Further exploring r_m² metrics for validation of QSPR models

Chemometrics and Intelligent Laboratory Systems · 1970 · journal article

Some case studies on application of "r_m²" metrics for judging quality of quantitative structure-activity relationship predictions: Emphasis on scaling of response data

Journal of Computational Chemistry · 1970 · journal article

Comparative studies on some metrics for external validation of QSPR models

Journal of Chemical Information and Modeling · 1970 · journal article

Comparative QSARs for antimalarial endochins: Importance of descriptor-thinning and noise reduction prior to feature selection

Chemometrics and Intelligent Laboratory Systems · 1970 · journal article

Is it possible to improve the quality of predictions from an “intelligent” use of multiple QSAR/QSPR/QSTR models?

Journal of Chemometrics · 1970 · journal article

On further application of r_m² as a metric for validation of QSAR models

Journal of Chemometrics · 1970 · journal article

Diacerein-mediated inhibition of IL-6/IL-6R signaling induces apoptotic effects on breast cancer

Oncogene · 1970 · journal article

Introduction of r _m²_(rank) metric incorporating rank-order predictions as an additional tool for validation of QSAR/QSPR models

Chemometrics and Intelligent Laboratory Systems · 1970 · journal article

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

Molecular Diversity · 1970 · journal article

Aptamer-Functionalized Drug Nanocarrier Improves Hepatocellular Carcinoma toward Normal by Targeting Neoplastic Hepatocytes

Molecular Therapy - Nucleic Acids · 1970 · journal article

Chemometric modeling, docking and in silico design of triazolopyrimidine- based dihydroorotate dehydrogenase inhibitors as antimalarials

European Journal of Medicinal Chemistry · 1970 · journal article

Chemometric modeling of power conversion efficiency of organic dyes in dye sensitized solar cells for the future renewable energy

Nano Energy · 1970 · journal article

Exploring QSAR models for assessment of acute fish toxicity of environmental transformation products of pesticides (ETPPs)

Chemosphere · 1970 · journal article

Development of a robust and validated 2D-QSPR model for sweetness potency of diverse functional organic molecules

Food and Chemical Toxicology · 1970 · journal article

First report on a classification-based QSAR model for chemical toxicity to earthworm

Journal of Hazardous Materials · 1970 · journal article

Exploring QSAR modeling of toxicity of chemicals on earthworm

Ecotoxicology and Environmental Safety · 1970 · journal article

Predictive quantitative structure-property relationship (QSPR) modeling for adsorption of organic pollutants by carbon nanotubes (CNTs)

Environmental Science: Nano · 1970 · journal article

Therapeutic implication of ‘Iturin A’ for targeting MD-2/TLR4 complex to overcome angiogenesis and invasion

Cellular Signalling · 1970 · journal article

QSAR modeling of chronic rat toxicity of diverse organic chemicals

2023

Discovery of mixed type thymidine phosphorylase inhibitors endowed with antiangiogenic properties: Synthesis, pharmacological evaluation and molecular docking study of 2-thioxo-pyrazolo[1,5-a][1,3,5]triazin-4-ones. Part II

European Journal of Medicinal Chemistry · 1970 · journal article

Risk assessment of aromatic organic chemicals to T. pyriformis in environmental protection using regression-based QSTR and Read-Across algorithm

2022

Development of CoMFA and CoMSIA models of cytotoxicity data of anti-HIV-1-phenylamino-1H-imidazole derivatives

European Journal of Medicinal Chemistry · 1970 · journal article

Recent advances in quantitative structure–activity relationship models of antimalarial drugs

Expert Opinion on Drug Discovery · 1970 · journal article

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

Nanotoxicology · 1970 · journal article

Assessment of the CYP1A2 Inhibition-Mediated Drug Interaction Potential for Pinocembrin Using In Silico, In Vitro, and In Vivo Approaches

ACS Omega · 1970 · journal article

Physicochemical, pharmacokinetic, efficacy and toxicity profiling of a potential nitrofuranyl methyl piperazine derivative IIIM-MCD-211 for oral tuberculosis therapy via in-silico–in-vitro–in-vivo approach

Pulmonary Pharmacology and Therapeutics · 1970 · journal article

Computational modeling of aquatic toxicity of polychlorinated naphthalenes (PCNs) employing 2D-QSAR and chemical read-across

2023

Chronic aquatic toxicity assessment of diverse chemicals on Daphnia magna using QSAR and chemical read-across

Regulatory Toxicology and Pharmacology · 2024 · journal article

A multi-layered variable selection strategy for qsar modeling of butyrylcholinesterase inhibitors

Current Topics in Medicinal Chemistry · 1970 · journal article

Risk assessment of heterogeneous TiO₂-based engineered nanoparticles (NPs): a QSTR approach using simple periodic table based descriptors

Nanotoxicology · 1970 · journal article

Multilayered Variable Selection in QSPR

2016

Effect of Carriers on Solid Dispersions of Simvastatin (Sim): Physico-Chemical Characterizations and Dissolution Studies

2010

Development of a temperature dependent 2D-QSPR model for viscosity of diverse functional ionic liquids

Journal of Molecular Liquids · 1970 · journal article

First report on ecotoxicological QSTR and i-QSTR modeling for the prediction of acute ecotoxicity of diverse organic chemicals against three protozoan species

Chemosphere · 2023 · journal article

Fingerprints, Iris and DNA Features based Multimodal Systems: A Review

2013

Exploring QSPR modeling for adsorption of hazardous synthetic organic chemicals (SOCs) by SWCNTs

Chemosphere · 1970 · journal article

Chemometrics-driven prediction and prioritization of diverse pesticides on chickens for addressing hazardous effects on public health

2024

Application of QSAR for the identification of key molecular fragments and reliable predictions of effects of textile dyes on growth rate and biomass values of Raphidocelis subcapitata

Aquatic Toxicology · 1970 · journal article

Chemometric modeling of odor threshold property of diverse aroma components of wine†

RSC Advances · 1970 · journal article

Effect of Myricetin on CYP2C8 Inhibition to Assess the Likelihood of Drug Interaction Using In Silico, In Vitro, and In Vivo Approaches

ACS Omega · 1970 · journal article

QSAR modeling with ETA indices for cytotoxicity and enzymatic activity of diverse chemicals

Journal of Hazardous Materials · 1970 · journal article

Amalgamation of in-silico, in-vitro and in-vivo approach to establish glabridin as a potential CYP2E1 inhibitor

Xenobiotica · 1970 · journal article

PLS regression-based chemometric modeling of odorant properties of diverse chemical constituents of black tea and coffee

RSC Advances · 1970 · journal article

Advances in quantitative structureactivity relationship models of antimalarials

Expert Opinion on Drug Discovery · 1970 · journal article

Chemometric modelling of antimalarial activity of aryltriazolylhydroxamates

Molecular Simulation · 1970 · journal article

First report on pesticide sub-chronic and chronic toxicities against dogs using QSAR and chemical read-across

2024

Exploring regression-based QSTR and i-QSTR modeling for ecotoxicity prediction of diverse pesticides on multiple avian species

Environmental Science: Advances · 1970 · journal article

Unveiling G-protein coupled receptor kinase-5 inhibitors for chronic degenerative diseases: Multilayered prioritization employing explainable machine learning-driven multi-class QSAR, ligand-based pharmacophore and free energy-inspired molecular simulation

International Journal of Biological Macromolecules · 2024 · journal article

Safer and greener chemicals for the aquatic ecosystem: Chemometric modeling of the prolonged and chronic aquatic toxicity of chemicals on Oryzias latipes

2024

Comprehensive ecotoxicological assessment of pesticides on multiple avian species: Employing quantitative structure-toxicity relationship (QSTR) modeling and read-across

2024

The current status of Antimalarial drug research with special reference to application of QSAR models

Combinatorial Chemistry and High Throughput Screening · 1970 · journal article

First report on exploring structural requirements of alpha and beta thymidine analogs for PfTMPK inhibitory activity using in silico studies

BioSystems · 1970 · journal article

Cheminformatic modelling of β-amyloid aggregation inhibitory activity against Alzheimer's disease

Computers in Biology and Medicine · 1970 · journal article

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

Molecular Informatics · 1970 · journal article

Exploring QSAR, pharmacophore mapping and docking studies and virtual library generation for cycloguanil derivatives as PfDHFR-TS inhibitors

Medicinal Chemistry · 1970 · journal article

Risk assessment of industrial chemicals towards salmon species amalgamating QSAR, q-RASAR, and ARKA framework

2025

Hazards of antiviral contamination in water: Dissemination, fate, risk and their impact on fish

2024

Rottlerin renders a selective and highly potent CYP2C8 inhibition to impede EET formation for implication in cancer therapy

2023

The first report on the assessment of maximum acceptable daily intake (MADI) of pesticides for humans using intelligent consensus predictions

Environmental Science: Processes & Impacts · 1970 · journal article

Assessment of superiority of HSP70-targeting aptamer-functionalized drug-nanocarrier over non-targeted commercially available counterpart in HCC therapy: in vitro and in vivo investigations and molecular modeling

2023

Exploring structural requirements for a class of nucleoside inhibitors (PfdUTPase) as antimalarials: First report on QSAR, pharmacophore mapping and multiple docking studies

Combinatorial Chemistry and High Throughput Screening · 1970 · journal article

First report on exploring structural requirements of 1,2,3,4- tetrahydroacridin-9(10h)-one analogs as antimalarials using multiple QSAR approaches: Descriptor-based QSAR, CoMFA-CoMSIA 3DQSAR, HQSAR and G-QSAR approaches

Combinatorial Chemistry and High Throughput Screening · 1970 · journal article

Bridging chemistry and toxicology: Chemometric-driven prediction and prioritization of various drugs addressing hazardous effects for human safety

Journal of Hazardous Materials · 2025 · journal article

Chemometric modeling of the lowest observed effect level (LOEL) and no observed effect level (NOEL) for rat toxicity

Environmental Science: Advances · 1970 · journal article

Revolutionizing toxicity predictions of diverse chemicals to protect human health: Comparative QSAR and q-RASAR modeling

2025

Artificial intelligence to predict inhibitors of drug-metabolizing enzymes and transporters for safer drug design

2025

First report on chemometrics-driven multilayered lead prioritization in addressing oxysterol-mediated overexpression of G protein-coupled receptor 183

Molecular Diversity · 2024 · journal article

Ecotoxicological risk assessment of active pharmaceutical ingredients (APIs) against different aquatic species leveraging intelligent consensus prediction and i-QSTTR modeling

2024

First report on regression-based QSAR addressing pesticide dissipation half-life in plants: A step towards sustainable public health

2024

Ecotoxicological Modeling of Organic Chemicals for Their Acute Toxicity in Algae Using Classification and Toxicophore-Based Approaches

International Journal of Quantitative Structure-Property Relationships · 2020 · journal article

Quantitative read-across structure–property relationship (q-RASPR): a novel approach to estimate the bioaccumulative potential for diverse classes of industrial chemicals in aquatic organisms

Environmental Science: Processes & Impacts · 1970 · journal article

Exploring molecular docking and QSAR studies of plasmepsin-II inhibitor di-tertiary amines as potential antimalarial compounds

Molecular Simulation · 1970 · journal article

First report on q-RASTR modelling of hazardous dose (HD 5 ) for acute toxicity of pesticides: an efficient and reliable approach towards safeguarding the sensitive avian species

SAR and QSAR in Environmental Research · 2025 · journal article

First report on retention time prediction of pesticides and veterinary drugs in cow milk using read-across and intelligent consensus prediction: an alternative for hazard assessment employing food-informatics

2025

Ligand-based cheminformatics and free energy-inspired molecular simulations for prioritizing and optimizing G-protein coupled receptor kinase-6 (GRK6) inhibitors in multiple myeloma treatment

2025

Exploration of important sites of antimalarial endochins for optimum structural modification using group-based QSAR (G-QSAR) modeling

Current Computer-Aided Drug Design · 1970 · journal article

An alternative to in vivo/in vitro toxicity testing: Consensus-based prediction for toxicity assessment and prioritisation of diverse chemicals in Japanese eel to safeguard aquatic and public health

Marine Pollution Bulletin · 2026 · journal article

Modelling lethality and teratogenicity of zebrafish ( <i>Danio rerio</i> ) due to β-lactam antibiotics employing the QSTR approach

2024

QSPR modeling of adsorption of pollutants by carbon nanotubes (CNTs)

Methods in Pharmacology and Toxicology · 1970 · book chapter

Towards eco-friendly and biodegradable pesticides: intelligent consensus modelling and read-across for predicting soil half-life

2025

Exploring aquatic toxicity of diverse pesticides against Chironomus riparius (harlequin fly) and Lemna gibba (swollen duckweed): Applications of QSTR, i-QSTTR, and novel q-RA approaches

Science of The Total Environment · 2025 · journal article

Perception and Analysis of Existing Practices Associated with Risk of Brucellosis among Dairy Farmers

2023

Intelligent Consensus Predictions of Biodegradation Half-Life of Petroleum Hydrocarbons (PHCs)

International Journal of Quantitative Structure-Property Relationships · 2021 · journal article

Intelligent consensus prediction for addressing ecotoxicological effects of diverse pesticides on California quail

Environmental Science: Processes & Impacts · 1970 · journal article

Chemometric Modeling of Absorption Maxima of Carbazole Dyes Used in Dye-Sensitized Solar Cells

Challenges and Advances in Computational Chemistry and Physics · 1970 · book chapter

Predicting dermal absorption of polycyclic aromatic hydrocarbons using QSAR and read-across: Mechanistic insights for drug and chemical design

Total Chemistry · 2026 · journal article

q-RASAR modeling of antibiotics-microplastics mixtures: Towards predictive aquatic toxicology and resistance risk assessment

Aquatic Toxicology · 2026 · journal article

QSAR meets ecology: Predictive framework for assessing pesticide toxicity against mayfly using consensus modelling

Science of The Total Environment · 2026 · journal article

Chemometric modelling for eco-toxicological risk assessment of diverse chemicals towards mammalian species

Chemosphere · 2026 · journal article

Chemometric modeling, inverse docking, and molecular simulations-driven design for multilayered prioritization of novel leishmanicidal agents based on a 2-aminobenzimidazole scaffold

Molecular Diversity · 2026 · journal article

Predictive q-RASAR modeling of intrinsic toxicity of pharmaceuticals and bioactive compounds in cats

Journal of Hazardous Materials · 2026 · journal article

A round-robin exercise for the precise prediction of aqueous solubility of organic chemicals using chemometric, machine learning, and stacking ensemble of deep learning models

2026

An alternative to in-vivo/in-vitro drug toxicity testing: Environmentally relevant approaches for toxicity assessment of pharmaceuticals towards rats

Chemosphere · 2025 · journal article

Unveiling G protein-coupled inwardly-rectifying potassium channel 4 (GIRK4) inverse agonists: A novel simulation-driven approach leveraging cellular ion flow coupled with chemometrics and protein conformational dynamics

International Journal of Biological Macromolecules · 2025 · journal article

From structure to strategy: chemometric modeling for the prediction of terminal half-life of pharmaceuticals and its role in future therapeutics

Molecular Diversity · 2025 · journal article

The first report on chronic toxicity assessment of metals towards Ceriodaphnia dubia using QSTR technique: A step towards healthier and safer human health and eco-system

Computational Toxicology · 2025 · journal article

Chronic and acute eco-toxicity modeling of carcinogenic and hazardous air pollutants toward humans for critical risk assessment and regulatory decision-making

2025

q-RASTR modelling for prediction of diverse toxic chemicals towards T. pyriformis

SAR and QSAR in Environmental Research · 2024 · journal article

QSAR assessment of aquatic toxicity potential of diverse agrochemicals

2023

Efficient design of perovskite photovoltaic cell using CH3NH3PbI3 as perovskite and PCBM as ETM

2021

Artificial Neural Network (ANN) Modeling of Odor Threshold Property of Diverse Chemical Constituents of Black Tea and Coffee

International Journal of Quantitative Structure-Property Relationships · 2019 · journal article

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

2019

&lt;strong&gt;Intelligent consensus predictor: Towards more precise predictions for external set compounds&lt;/strong&gt;

2017

Artificial Neural Network (ANN) Modeling of Odor Threshold Property of Diverse Chemical Constituents of Black Tea and Coffee

1970 · book chapter

Exploring 2D-QSAR for prediction of beta-secretase 1 (BACE1) inhibitory activity against Alzheimer’s disease

SAR and QSAR in Environmental Research · 1970 · journal article