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admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Relative Bioavailability of Aspirin Gum
inferredcites →https://doi.org/10.1002/minf.201000118openalex-snapshot
In Silico Prediction of Caco‐2 Cell Permeability by a Classification QSAR Approach
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Selecting Relevant Descriptors for Classification by Bayesian Estimates: A Comparison with Decision Trees and Support Vector Machines Approaches for Disparate Data Sets
inferredcites →https://doi.org/10.1002/qsar.200860192openalex-snapshot
Computer‐Aided Prediction of Rodent Carcinogenicity by PASS and CISOC‐PSCT
inferredcites →https://doi.org/10.1007/s00894-002-0101-1openalex-snapshot
ADME evaluation in drug discovery
inferredcites →https://doi.org/10.1007/s10822-011-9440-2openalex-snapshot
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
inferredcites →https://doi.org/10.1016/j.chemosphere.2008.09.033openalex-snapshot
A new hybrid system of QSAR models for predicting bioconcentration factors (BCF)
inferredcites →https://doi.org/10.1016/j.chemosphere.2010.11.043openalex-snapshot
In silico prediction of Tetrahymena pyriformis toxicity for diverse industrial chemicals with substructure pattern recognition and machine learning methods
inferredcites →https://doi.org/10.1016/j.drudis.2009.09.010openalex-snapshot
Computational toxicology—a tool for early safety evaluation
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Data Mining and Machine Learning Techniques for the Identification of Mutagenicity Inducing Substructures and Structure Activity Relationships of Noncongeneric Compounds
inferredcites →https://doi.org/10.1021/ci0503715openalex-snapshot
Substructure Mining Using Elaborate Chemical Representation
inferredcites →https://doi.org/10.1021/ci100104jopenalex-snapshot
Estimation of ADME Properties with Substructure Pattern Recognition
inferredcites →https://doi.org/10.1021/ci100364aopenalex-snapshot
Binary Classification of Aqueous Solubility Using Support Vector Machines with Reduction and Recombination Feature Selection
inferredcites →https://doi.org/10.1021/ci200028nopenalex-snapshot
Classification of Cytochrome P450 Inhibitors and Noninhibitors Using Combined Classifiers
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P-glycoprotein Substrate Models Using Support Vector Machines Based on a Comprehensive Data set
inferredcites →https://doi.org/10.1021/ci200317sopenalex-snapshot
Insights into Molecular Basis of Cytochrome P450 Inhibitory Promiscuity of Compounds
inferredcites →https://doi.org/10.1021/ci200622dopenalex-snapshot
In Silico Assessment of Chemical Biodegradability
inferredcites →https://doi.org/10.1021/ci300112jopenalex-snapshot
ADMET Evaluation in Drug Discovery. 11. PharmacoKinetics Knowledge Base (PKKB): A Comprehensive Database of Pharmacokinetic and Toxic Properties for Drugs
inferredcites →https://doi.org/10.1021/ci300400aopenalex-snapshot
In silico Prediction of Chemical Ames Mutagenicity
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Development of Reliable Aqueous Solubility Models and Their Application in Druglike Analysis
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Benchmark Data Set for in Silico Prediction of Ames Mutagenicity
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A Novel Approach for Predicting P-Glycoprotein (ABCB1) Inhibition Using Molecular Interaction Fields
inferredcites →https://doi.org/10.1021/mp100465qopenalex-snapshot
ADME Evaluation in Drug Discovery. 10. Predictions of P-Glycoprotein Inhibitors Using Recursive Partitioning and Naive Bayesian Classification Techniques
inferredcites →https://doi.org/10.1021/mp300023xopenalex-snapshot
ADMET Evaluation in Drug Discovery. 12. Development of Binary Classification Models for Prediction of hERG Potassium Channel Blockage
inferredcites →https://doi.org/10.1021/tx900189popenalex-snapshot
Quantitative Structure−Activity Relationship Modeling of Rat Acute Toxicity by Oral Exposure
inferredcites →https://doi.org/10.1021/tx900326kopenalex-snapshot
Cheminformatics Analysis of Assertions Mined from Literature That Describe Drug-Induced Liver Injury in Different Species
inferredcites →https://doi.org/10.1021/tx900451ropenalex-snapshot
Modeling Liver-Related Adverse Effects of Drugs Using kNearest Neighbor Quantitative Structure−Activity Relationship Method
inferredcites →https://doi.org/10.1038/nrd1032openalex-snapshot
ADMET in silico modelling: towards prediction paradise?
inferredcites →https://doi.org/10.1038/nrd1470openalex-snapshot
Can the pharmaceutical industry reduce attrition rates?
inferredcites →https://doi.org/10.1056/nejm198411083111902openalex-snapshot
Dose-Related Kinetics of Aspirin
inferredcites →https://doi.org/10.1093/bioinformatics/18.12.1699openalex-snapshot
ADME-AP: a database of ADME associated proteins
inferredcites →https://doi.org/10.1093/bioinformatics/btn415openalex-snapshot
PK/DB: database for pharmacokinetic properties and predictive in silico ADME models
inferredcites →https://doi.org/10.1093/nar/gkl065openalex-snapshot
FAF-Drugs: free ADME/tox filtering of compound collections
inferredcites →https://doi.org/10.1093/nar/gkn850openalex-snapshot
SuperToxic: a comprehensive database of toxic compounds
inferredcites →https://doi.org/10.1093/nar/gkp934openalex-snapshot
T3DB: a comprehensively annotated database of common toxins and their targets
inferredcites →https://doi.org/10.1093/nar/gkq1126openalex-snapshot
DrugBank 3.0: a comprehensive resource for 'Omics' research on drugs
inferredcites →https://doi.org/10.1093/nar/gkq969openalex-snapshot
FragmentStore--a comprehensive database of fragments linking metabolites, toxic molecules and drugs
inferredcites →https://doi.org/10.1093/nar/gkr912openalex-snapshot
SuperTarget goes quantitative: update on drug-target interactions
inferredcites →https://doi.org/10.1186/1758-2946-3-33openalex-snapshot
Open Babel: An open chemical toolbox
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Computational Toxicology: Realizing the Promise of the Toxicity Testing in the 21st Century
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Chemical Genomics Profiling of Environmental Chemical Modulation of Human Nuclear Receptors
inferredcites →https://doi.org/10.1517/17425255.4.6.759openalex-snapshot
Structure – ADME relationship: still a long way to go?
inferredcites →https://doi.org/10.2174/1570163043484789openalex-snapshot
Assessment of the Health Effects of Chemicals in Humans: I. QSAR Estimation of the Maximum Recommended Therapeutic Dose (MRTD) and No Effect Level (NOEL) of Organic Chemicals Based on Clinical Trial Data1
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RETRACTED: Evaluation of the novel endophytic fungus Chaetomium ascotrichoides 1‐24‐2 from Pinus massoniana as a biocontrol agent against pine wilt disease caused by Bursaphelenchus xylophilus
inferred← citeshttps://doi.org/10.1002/ptr.7318openalex-snapshot
Antidepressant‐like effect of rosmarinic acid during LPS ‐induced neuroinflammatory model: The potential role of cannabinoid receptors/ PPAR ‐γ signaling pathway
inferred← citeshttps://doi.org/10.1002/qua.27525openalex-snapshot
Quantitative Structure‐Property Relationship Analysis of Physical and ADMET Properties of Anticancer Drugs Using Domination Topological Indices
inferred← citeshttps://doi.org/10.1002/slct.201601052openalex-snapshot
Design of Plasmodium falciparum PI(4)KIIIβ Inhibitor using Molecular Dynamics and Molecular Docking Methods
inferred← citeshttps://doi.org/10.1002/slct.201802270openalex-snapshot
Design, Synthesis, Anticancer Properties and In Silico Evaluation of C(4) N ‐Heteroaryl 4 H ‐Chromenes
inferred← citeshttps://doi.org/10.1002/slct.201901775openalex-snapshot
Brønsted Acid Catalyzed Domino Synthesis of Functionalized 4H‐Chromens and Their ADMET, Molecular Docking and Antibacterial Studies
inferred← citeshttps://doi.org/10.1002/slct.201901890openalex-snapshot
Synthesis, Antimicrobial Screening and In Silico Appraisal of Iminocarbazole Derivatives
inferred← citeshttps://doi.org/10.1002/slct.201902601openalex-snapshot
Selective Hypoxia‐Cytotoxin 7‐Fluoro‐2‐Aminophenazine 5,10‐Dioxide: Toward “Candidate‐to‐Drug” Stage in the Drug‐Development Pipeline
inferred← citeshttps://doi.org/10.1002/slct.202103214openalex-snapshot
Studies on Antimicrobial, Antibiofilm, Efflux Pump Inhibiting, and ADMET Properties of Newly Synthesized 1,3,4‐Thiadiazole Derivatives**
inferred← citeshttps://doi.org/10.1002/slct.202201221openalex-snapshot
A Review of Computational Methods in Predicting hERG Channel Blockers
inferred← citeshttps://doi.org/10.1002/slct.202204168openalex-snapshot
Pyrrole‐Based Schiff‐Bases: Synthesis, Fluorescent Properties, Molecular Docking and in silico ADME/Tox Profiling Studies
inferred← citeshttps://doi.org/10.1002/slct.202300190openalex-snapshot
Theoretical Study of Azetidine Derivative by Quantum Chemical Methods, Molecular Docking and Molecular Dynamic Simulations
inferred← citeshttps://doi.org/10.1002/slct.202302295openalex-snapshot
Evaluating the Antiviral Potential of Phytocompounds from Mesua ferrea against SARS‐CoV‐2 Main Protease: Structure‐Based Virtual Screening and Molecular Dynamics Simulation Investigations
inferred← citeshttps://doi.org/10.1002/slct.202302779openalex-snapshot
Synthesis, Characterization and Biological Properties of Mn (II) and Cu (II) Complexes with Sulfonamide and Imidazole Derivatives: Genotoxicity, ADME Profile, and Molecular Docking Studies**
inferred← citeshttps://doi.org/10.1002/slct.202304059openalex-snapshot
Virtual Screening Based on Docking and Molecular Dynamics Simulations of Potential Ebola Receptor Inhibitors
inferred← citeshttps://doi.org/10.1002/slct.202400777openalex-snapshot
A Promising Therapeutic Scaffold Fusing Chalcone/Coumarin Targeting Colorectal Cancer: Design, Synthesis, Biological and ADME‐tox Modelling
inferred← citeshttps://doi.org/10.1002/slct.202401869openalex-snapshot
Antioxidant and Antitumor Potential of Some Benzoxazines Against MCF‐7 Cell Lines Using InVitro and InSilico Approaches
inferred← citeshttps://doi.org/10.1002/slct.202402567openalex-snapshot
Computational Studies of Novel Aniline Pyrimidine WDR5‐MLL1 Inhibitors: QSAR, Molecular Docking, and Molecular Dynamics Simulation
inferred← citeshttps://doi.org/10.1002/slct.202403811openalex-snapshot
Glacium flavum ‐Derived Phytochemical Compounds and Their Molecular Interactions with SIRT1
inferred← citeshttps://doi.org/10.1002/slct.202404250openalex-snapshot
Molecular Docking and Dynamics Reveal the Potential of Limonene and β ‐Linalool as Natural Fungicides against Mango Anthracnose Pathogen
inferred← citeshttps://doi.org/10.1002/slct.202406191openalex-snapshot
Antioxidant Potential, Selective Cytotoxicity, and Molecular Docking Insights of Maresia nana Methanol Extract against A549 Cancer Cells
inferred← citeshttps://doi.org/10.1002/slct.202500191openalex-snapshot
Biochemical and Computational Insights into the Therapeutic Potencies of Quinoline Appended Imidazole Compounds
inferred← citeshttps://doi.org/10.1002/slct.202500902openalex-snapshot
Development of a New Melatonin/Coumarin Hybrid Scaffold Targeting Colorectal Cancer: Synthesis, Cytotoxic Activity, and ADME/ Tox Modeling
inferred← citeshttps://doi.org/10.1002/slct.202502034openalex-snapshot
Propargyl Alcohol‐Derived 1,2,3‐Triazoles Demonstrate Antiplasmodial Activity
inferred← citeshttps://doi.org/10.1002/slct.202502706openalex-snapshot
Eco‐Friendly Halide Perovskites Cs 3 Ag 2 X 5 (X═Cl, Br, I): DFT Study on Electronic Structure, Optical and Thermodynamic Properties, Elastic Constants, and Toxicity
inferred← citeshttps://doi.org/10.1002/slct.202502946openalex-snapshot
Novel Pyridazinone‐1,3,4‐oxadiazole Hybrids as Antioxidant and Antidiabetic Agents: Synthesis, Biological Evaluation, ADMET, and Molecular Docking Studies
inferred← citeshttps://doi.org/10.1002/slct.202503078openalex-snapshot
Design, Synthesis, In Silico Evaluation, and Biological Assessment of Novel Pyrido[2,3‐d]Pyrimidine Derivatives as Potential Anticancer Agents
inferred← citeshttps://doi.org/10.1002/slct.202503092openalex-snapshot
Exploring the Bioactive Potential of 2,2‐Dimethyl‐1,3‐Dioxane‐4,6‐Dione: A Comprehensive Computational Analysis
inferred← citeshttps://doi.org/10.1002/slct.202503975openalex-snapshot
Computational and Experimental Insights into the Anticancer as Well as Antimicrobial Activity of Coumarin‐1,2,3‐Triazole Derivatives: A Study Based on DFT, Docking, ADME, and In Vitro Assays
inferred← citeshttps://doi.org/10.1002/slct.202504507openalex-snapshot
Discovering a New N ‐acylhydrazone Tethered Isatin/Benzofuran Scaffold for Colorectal Cancer: Design, Synthesis, Biological Activity, and ADME‐ Tox Modelling
inferred← citeshttps://doi.org/10.1002/slct.202504509openalex-snapshot
Rational Design of Benzofuran‐Based mTOR Inhibitors for Head and Neck Cancer: A Synergistic 3D‐QSAR, Molecular Docking, and DFT Approach
inferred← citeshttps://doi.org/10.1002/slct.202506601openalex-snapshot
Computational Screening of Indole Metabolites Targeting EGFR Wild‐Type and Mutant Proteins Using Molecular Docking and Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1002/slct.202506756openalex-snapshot
Bench and Byte: Synthesis, DFT, ADMET, and Molecular Docking on a Pair of Antibacterial Schiff Bases Targeting DNA Gyrase
inferred← citeshttps://doi.org/10.1002/slct.74167openalex-snapshot
Novel Pyridazine–Hydrazone Derivatives: Design, Synthesis, Characterization, In Vitro α‐glucosidase and α‐amylase Inhibition, and In Silico Studies
inferred← citeshttps://doi.org/10.1002/slct.74256openalex-snapshot
Spectrochemical, Medicinal, and Toxicological Evaluation of Heterocyclic Salophen Schiff Base Derivatives
inferred← citeshttps://doi.org/10.1002/slct.74396openalex-snapshot
Discovery of a Novel Privileged Acrylamide Scaffold as a Potent HSP90 Inhibitor: Synthesis, Crystal Structure, DFT Investigation, Molecular Docking, Dynamics Simulations, and ADMET Properties
inferred← citeshttps://doi.org/10.1002/vjch.70053openalex-snapshot
Computational design and evaluation of indolo‐phenazine analogues as anti‐breast cancer agents targeting casein kinase 2α and topoisomerase II
inferred← citeshttps://doi.org/10.1002/vjch.70059openalex-snapshot
Elucidating anti‐Alzheimer role of 4‐anisaldehyde thiosemicarbazone and its zinc and cadmium complexes: DFT calculation and molecular docking studies
inferred← citeshttps://doi.org/10.1002/wcms.1516openalex-snapshot
Toxicity prediction based on artificial intelligence: A multidisciplinary overview
inferred← citeshttps://doi.org/10.1007/978-1-0716-1960-5_24openalex-snapshot
Increasing the Value of Data Within a Large Pharmaceutical Company Through In Silico Models
inferred← citeshttps://doi.org/10.1007/978-1-0716-1960-5_4openalex-snapshot
In Silico Tools and Software to Predict ADMET of New Drug Candidates
inferred← citeshttps://doi.org/10.1007/978-1-0716-3311-3_3openalex-snapshot
Recent Advances in Computational Modeling of BACE1 Inhibitors as Anti-Alzheimer Agents
inferred← citeshttps://doi.org/10.1007/978-1-4939-1465-4_19openalex-snapshot
Identifying Putative Drug Targets and Potential Drug Leads: Starting Points for Virtual Screening and Docking
inferred← citeshttps://doi.org/10.1007/978-1-4939-3609-0_20openalex-snapshot
The Use of In Silico Models Within a Large Pharmaceutical Company
inferred← citeshttps://doi.org/10.1007/978-1-4939-7756-7_5openalex-snapshot
De Novo Design of Ligands Using Computational Methods
inferred← citeshttps://doi.org/10.1007/978-3-030-14632-0_6openalex-snapshot
Open-Access Activity Prediction Tools for Natural Products. Case Study: hERG Blockers
inferred← citeshttps://doi.org/10.1007/978-3-030-51519-5_149-1openalex-snapshot
In Silico ADME: QSPR/QSAR
inferred← citeshttps://doi.org/10.1007/978-3-030-62226-8_22openalex-snapshot
In Silico Methods to Predict Relevant Toxicological Endpoints of Bioactive Substances
inferred← citeshttps://doi.org/10.1007/978-3-030-73746-7_11openalex-snapshot
Date Palm Bioinformatics
inferred← citeshttps://doi.org/10.1007/978-3-030-84860-6_149openalex-snapshot
In Silico ADME: QSPR/QSAR
inferred← citeshttps://doi.org/10.1007/978-3-030-91499-8_11openalex-snapshot
Uptake of Organic Pollutants and the Effects on Plants
inferred← citeshttps://doi.org/10.1007/978-3-031-04998-9_21openalex-snapshot
Exemplary Protocols of Rational Design of Multitarget Drugs
inferred← citeshttps://doi.org/10.1007/978-3-031-20730-3_6openalex-snapshot
Graph Kernel Learning for Predictive Toxicity Models
inferred← citeshttps://doi.org/10.1007/978-3-031-20875-1_24openalex-snapshot
Methods and Technologies for Developing a Software System that Predicts Antifungal Antibiotics’ Properties
inferred← citeshttps://doi.org/10.1007/978-3-031-75984-0_20openalex-snapshot
A Narrative Assessment of Free Webservers for Pharmacokinetic and Toxicological Predictions Using In Silico Tools
inferred← citeshttps://doi.org/10.1007/978-3-031-78728-7_1openalex-snapshot
Introduction to Machine Learning for Predictive Modeling I
inferred← citeshttps://doi.org/10.1007/978-3-031-81728-1_12openalex-snapshot
Success Stories of QSAR Methods in Drug Design
inferred← citeshttps://doi.org/10.1007/978-3-031-81728-1_14openalex-snapshot
Application of QSAR in Property Prediction of Biological Molecules
inferred← citeshttps://doi.org/10.1007/978-3-032-38537-6_3openalex-snapshot
Artificial Intelligence in the Process of Drug Discovery and Development
inferred← citeshttps://doi.org/10.1007/978-3-319-94968-0_16openalex-snapshot
Screening of Sonic Hedgehog (Shh) Inhibitors in the Hedgehog Signaling Pathway from Traditional Chinese Medicine (TCM) Database Through Structure-Based Pharmacophore Design
inferred← citeshttps://doi.org/10.1007/978-981-10-5187-6_8openalex-snapshot
ADMET Properties: Overview and Current Topics
inferred← citeshttps://doi.org/10.1007/978-981-13-1562-6_14openalex-snapshot
Drug Discovery: An In Silico Approach
inferred← citeshttps://doi.org/10.1007/978-981-19-2535-1_33openalex-snapshot
Assessing Permeability Prediction of BBB in the Central Nervous System Using ML
inferred← citeshttps://doi.org/10.1007/978-981-95-2525-6_47openalex-snapshot
ADMET Prediction Based on Artificial Intelligence
inferred← citeshttps://doi.org/10.1007/978-981-99-9871-5_7openalex-snapshot
Molecular Docking for Virtual Screening of Potential Active Ingredients in Chinese Medicines
inferred← citeshttps://doi.org/10.1007/s00044-014-1057-2openalex-snapshot
Pharmacophore modelling, validation, 3D virtual screening, docking, design and in silico ADMET simulation study of histone deacetylase class-1 inhibitors
inferred← citeshttps://doi.org/10.1007/s00044-014-1141-7openalex-snapshot
In-silico design and study of novel piperazinyl β-carbolines as inhibitor of HIV-1 reverse transcriptase
inferred← citeshttps://doi.org/10.1007/s00044-014-1225-4openalex-snapshot
Molecular docking and biological evaluation of hydroxy-substituted (Z)-3-benzylideneindolin-2-one chalcones for the lead identification as tyrosinase inhibitors
inferred← citeshttps://doi.org/10.1007/s00044-014-1251-2openalex-snapshot
Structure-based virtual screening and docking studies for the identification of novel inhibitors against wild and drug resistance strains of HIV-1 RT
inferred← citeshttps://doi.org/10.1007/s00044-017-1893-yopenalex-snapshot
Quantum chemical, ADMET and molecular docking studies of ferulic acid amide derivatives with a novel anticancer drug target
inferred← citeshttps://doi.org/10.1007/s00044-017-1933-7openalex-snapshot
Molecular docking simulations and GRID-independent molecular descriptor (GRIND) analysis to probe stereoselective interactions of CYP3A4 inhibitors
inferred← citeshttps://doi.org/10.1007/s00044-017-2081-9openalex-snapshot
Design, synthesis, molecular modeling, and ADMET studies of some pyrazoline derivatives as shikimate kinase inhibitors
inferred← citeshttps://doi.org/10.1007/s00044-019-02404-7openalex-snapshot
Structure-based lead optimization to improve the antifungal potency of the tetrahydroimidazo pyridine inhibitors targeted to Candida albicans dihydrofolate reductase and lanosterol 14-alpha-demethylase
inferred← citeshttps://doi.org/10.1007/s00044-020-02579-4openalex-snapshot
Uses of dimedone to synthesis pyrazole, isoxazole and thiophene derivatives with antiproliferative, tyrosine kinase and Pim-1 kinase inhibitions
inferred← citeshttps://doi.org/10.1007/s00044-020-02628-yopenalex-snapshot
In vitro dual-target activities and in vivo antidiabetic effect of 3-hydroxy-N-(p-hydroxy-phenethyl) phthalimide in high-fat diet and streptozotocin-induced diabetic golden hamsters
inferred← citeshttps://doi.org/10.1007/s00044-020-02653-xopenalex-snapshot
Design, synthesis and effect of triazole derivatives against some toxic activities of Bothrops jararaca venom
inferred← citeshttps://doi.org/10.1007/s00044-022-02946-3openalex-snapshot
Novel 2-aminopyrimidine Schiff bases as possible GABA-AT inhibitors: molecular docking, MAOS, and pharmacological screening
inferred← citeshttps://doi.org/10.1007/s00044-024-03223-1openalex-snapshot
Novel monastrol/melatonin hybrids as a new approach for colorectal cancer intervention: design, synthesis, biological activity, and drug-likeness modeling studies
inferred← citeshttps://doi.org/10.1007/s00044-024-03278-0openalex-snapshot
Synthesis, in vitro activity, and molecular docking of caffeic acid and resveratrol derivatives against Alzheimer’s disease-related enzymes
inferred← citeshttps://doi.org/10.1007/s00044-024-03279-zopenalex-snapshot
A potent therapeutic scaffold fusing quinazolinone/melatonin for future colorectal cancer interventions: design, one-pot synthesis, biological and ADME-tox modeling studies
inferred← citeshttps://doi.org/10.1007/s00044-024-03358-1openalex-snapshot
Development of novel triconjugates fusing melatonin/isatin/N-acylhydrazone targeting colorectal cancer: design, synthesis, biological, and in silico ADME/Tox profiling
inferred← citeshttps://doi.org/10.1007/s00203-019-01685-1openalex-snapshot
Purification, characterization and antibacterial spectrum of a compound produced by Bacillus cereus MTCC 10072
inferred← citeshttps://doi.org/10.1007/s00203-022-02817-wopenalex-snapshot
Isoeugenol affects expression pattern of conidial hydrophobin gene RodA and transcriptional regulators MedA and SomA responsible for adherence and biofilm formation in Aspergillus fumigatus
inferred← citeshttps://doi.org/10.1007/s00203-025-04253-yopenalex-snapshot
Lipopeptide iturin C3 from endophytic Bacillus sp. effectively inhibits biofilm formation and prevents the adhesion of topical and food-borne pathogens in vitro and on biomedical devices
inferred← citeshttps://doi.org/10.1007/s00203-026-05042-xopenalex-snapshot
Aloin of Aloe vera disrupts pseudomonas aeruginosa biofilm formation: exploring nutritional therapeutics
inferred← citeshttps://doi.org/10.1007/s00204-015-1651-1openalex-snapshot
Cardiotoxicity screening: a review of rapid-throughput in vitro approaches
inferred← citeshttps://doi.org/10.1007/s00204-023-03616-yopenalex-snapshot
Evaluation of new alternative methods for the identification of estrogenic, androgenic and steroidogenic effects: a comparative in vitro/in silico study
inferred← citeshttps://doi.org/10.1007/s00204-024-03695-5openalex-snapshot
The acute toxicity of Novichok's degradation products using quantitative and qualitative toxicology in silico methods
inferred← citeshttps://doi.org/10.1007/s00204-024-03714-5openalex-snapshot
The estimation of acute oral toxicity (LD50) of G-series organophosphorus-based chemical warfare agents using quantitative and qualitative toxicology in silico methods
inferred← citeshttps://doi.org/10.1007/s00204-025-04000-8openalex-snapshot
Application of in silico methods to predict the acute toxicity of bicyclic organophosphorus compounds as potential chemical weapon
inferred← citeshttps://doi.org/10.1007/s00204-025-04105-0openalex-snapshot
Comprehensive reexamination of the acute toxicity of nitrogen mustards: HN-1, HN-2 and HN-3 as blister agents: application of multi in silico approach
inferred← citeshttps://doi.org/10.1007/s00204-025-04242-6openalex-snapshot
Qualitative and quantitative in silico toxicity profiling of “angel dust”: phencyclidine (PCP) analogues as new psychoactive substances (3-HO-PCP, 3-MeO-PCP, 4-MeO-PCP, 3-HO-PCE, 3-MeO-PCE, 4-MeO-PCE)
inferred← citeshttps://doi.org/10.1007/s00204-025-04255-1openalex-snapshot
The toxicity of psychedelic LSD derivatives: 1-acetyl-LSD (ALD-52), 1-propionyl-LSD (1P-LSD), 1-butyryl-LSD (1B-LSD), 1-valeryl-LSD (1V-LSD) and 1-cyclopropylmethanoyl-LSD (1cP-LSD)—prediction of toxicological parameters relevant to clinical and forensic toxicology using multi-in silico approach
inferred← citeshttps://doi.org/10.1007/s00210-023-02628-wopenalex-snapshot
Mechanistic insights into the anti-depressant effect of curcumin based on network pharmacology and experimental validation
inferred← citeshttps://doi.org/10.1007/s00217-021-03700-6openalex-snapshot
LC-Q-TOF/MS based identification and in silico verification of ACE-inhibitory peptides in Giresun (Turkey) hazelnut cakes
inferred← citeshttps://doi.org/10.1007/s00604-023-06093-3openalex-snapshot
Self-ratiometric fluorescence approach based on plant extract-assisted synthesized silver nanoparticles for the determination of vanillin
inferred← citeshttps://doi.org/10.1007/s00706-025-03401-wopenalex-snapshot
Unveiling the structural, medicinal, and toxicological potential of ciprofloxacin and its major degradation products: a DFT and in-silico approach
inferred← citeshttps://doi.org/10.1007/s00894-014-2099-6openalex-snapshot
Mechanistic insights into mode of actions of novel oligopeptidase B inhibitors for combating leishmaniasis
inferred← citeshttps://doi.org/10.1007/s00894-016-3007-zopenalex-snapshot
Discovery of ERBB3 inhibitors for non-small cell lung cancer (NSCLC) via virtual screening
inferred← citeshttps://doi.org/10.1007/s00894-018-3637-4openalex-snapshot
In silico docking and molecular dynamics simulation of 3-dehydroquinate synthase (DHQS) from Mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1007/s00894-019-4076-6openalex-snapshot
Identification of potential Zika virus NS2B-NS3 protease inhibitors via docking, molecular dynamics and consensus scoring-based virtual screening
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