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Design and development of novel therapeutics for brucellosis treatment based on carbonic anhydrase inhibition


Development of novel therapeutics for glaucoma filtration surgery based on transforming growth factor-β receptor 1 inhibition

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The integration of pharmacophore-based 3D QSAR modeling and virtual screening in safety profiling: A case study to identify antagonistic activities against adenosine receptor, A2A, using 1,897 known drugs


Macrocycle modeling in ICM: benchmarking and evaluation in D3R Grand Challenge 4

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Structural exploration of tetrahydroisoquinoline derivatives as HDAC8 inhibitors through multi-QSAR modeling study


Structural refinement and prediction of potential CCR2 antagonists through validated multi-QSAR modeling studies


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Chemometric QSAR modeling of acute oral toxicity of Polycyclic Aromatic Hydrocarbons (PAHs) to rat using simple 2D descriptors and interspecies toxicity modeling with mouse.


Ecotoxicological QSAR modeling of the acute toxicity of organic compounds to the freshwater crustacean Thamnocephalus platyurus.

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Multiple Conformer Descriptors for QSAR Modeling.


In-Silico Extraction of Design Ideas Using MMPA-by-QSAR and its Application on ADME Endpoints

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QSAR and QSAAR modeling of nitroimidazole sulfonamide radiosensitizers: application of small dataset modeling


The activity prediction of indole inhibitors against HCV NS5B polymerase

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10.20944/preprints202108.0254.v1

In Silico Prediction of siRNA Ionizable-Lipid Nanoparticles in vivo Efficacy: Machine Learning Modeling Based on Formulation and Molecular Descriptors



Virtual Screening of PEBP1 Inhibitors By Combining 2D/3D-QSAR Analysis, Hologram QSAR, Homology Modeling, Molecular Docking Analysis and Molecular Dynamic Simulations


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10.1088/1742-6596/1897/1/012016

Quantitative Structure-Activity Relationship Modeling Based on Improving Penalized Linear Regression Model


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10.2174/1570180818666210421134819

In silico drug design: development of new pyrimidine-based benzo-thiazole derivatives, selective for CDK2



QSAR-Based Computational Approaches to Accelerate the Discovery of Sigma-2 Receptor (S2R) Ligands as Therapeutic Drugs


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10.1016/j.compbiomed.2021.104346

In silico development of potential therapeutic for the pain treatment by inhibiting voltage-gated sodium channel 1.7


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10.1016/J.SCITOTENV.2021.146566

Novel polar AhR-active chemicals detected in sediments of an industrial area using effect-directed analysis based on in vitro bioassays with full-scan high resolution mass spectrometric screening.


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10.1016/j.compbiolchem.2020.107407

1, 3-Oxazole derivatives of cytisine as potential inhibitors of glutathione reductase of Candida spp.: QSAR modeling, docking analysis and experimental study of new anti-Candida agents



FL-QSAR: a federated learning based QSAR prototype for collaborative drug discovery



Quantitative Structure-Activity Relationship (QSAR) Studies on the Toxic Effects of Nitroaromatic Compounds (NACs): A Systematic Review



Deep Learning Approach for Discovery of In Silico Drugs for Combating COVID-19



The distance function approach on the MiniBatchKMeans algorithm for the DPP-4 inhibitors on the discovery of type 2 diabetes drugs



Insights into the structural requirements of PKCζ inhibitors as potential anti-arthritis agents based on 3D-QSAR, homology modeling and docking approach



DFT based QSAR study on quinolone-triazole derivatives as antibacterial agents.



Web-Based Quantitative Structure–Activity Relationship Resources Facilitate Effective Drug Discovery



Using QSAR Models to Predict Mitochondrial Targeting by Small-Molecule Xenobiotics Within Living Cells.



Treatment of coronavirus disease: Implementation of machine learning algorithms for drug screening


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10.1016/j.scitotenv.2020.144561

Trends in predictive biodegradation for sustainable mitigation of environmental pollutants: Recent progress and future outlook.



Permeability Data of Organosulfur Garlic Compounds Estimated by Immobilized Artificial Membrane Chromatography: Correlation Across Several Biological Barriers



Inhibition activity prediction for a dataset of candidates’ drug by combining fuzzy logic with MLR/ANN QSAR models


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10.2174/1568026619666190510100313

Ensemble-based modeling of chemical compounds with antimalarial activity.



QSAR Modeling of Caco-2 Permeability for the Estimation of Oral Bioavailability


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10.2174/1568026619666190510093651

Higher-Order and Mixed Discrete Derivatives like a Novel Graph-Theoretical Invariant for Generating New Molecular Descriptors.



Neural-based approaches to overcome feature selection and applicability domain in drug-related property prediction



Lipophilicity in drug design: an overview of lipophilicity descriptors in 3D-QSAR studies.



Ensemble QSAR Modeling to Predict Multispecies Fish Toxicity Lethal Concentrations and Points of Departure.



Hydrophobic Property of (R)-3 Amidinophenylalanine Inhibitors Contributes to their Inhibition Constants with Thrombin Enzyme



Computational in Vitro Toxicology Uncovers Chemical Structures Impairing Mitochondrial Membrane Potential



Discovery of new potent hits against intracellular Trypanosoma cruzi by QSAR-based virtual screening.



Computer Regression Models for P-Glycoprotein Transport of Drugs


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10.2174/1570163816666191112122047

In Silico Drug-Designing Studies on Sulforaphane Analogues: Pharmacophore Mapping, Molecular Docking and QSAR Modeling.



Exploring Tunable Hyperparameters for Deep Neural Networks with Industrial ADME Data Sets


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10.1016/j.compbiolchem.2019.107134

Improved 3D-QSAR prediction by multiple-conformational alignment: A case study on PTP1B inhibitors


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10.2174/1386207322666190419111559

Quantitative Structure-activity Relationship Analysis for Predicting Lipophilicity of Aniline Derivatives (Including some Pharmaceutical Compounds).



Structure-Based Approach for the Prediction of Mu-opioid Binding Affinity of Unclassified Designer Fentanyl-Like Molecules



Comprehensive ensemble in QSAR prediction for drug discovery



QSAR modeling, pharmacophore-based virtual screening, and ensemble docking insights into predicting potential epigallocatechin gallate (EGCG) analogs against epidermal growth factor receptor



Rational Use of Heterogeneous Data in Quantitative Structure-Activity Relationship (QSAR) Modeling of Cyclooxygenase/Lipoxygenase Inhibitors


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Qsar Modeling Qsar 모델링


Qsar Modeling Qsar 모델링
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