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Cheminformatic Models To Predict Binding Affinities to Human Serum Albumin
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Drug Binding in Plasma
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High performance affinity chromatography (HPAC) as a high-throughput screening tool in drug discovery to study drug–plasma protein interactions
inferred← citeshttps://doi.org/10.1016/j.jpba.2015.04.040openalex-snapshot
Human serum albumin-mimetic chromatography based hexadecyltrimethylammonium bromide as a novel direct probe for protein binding of acidic drugs
inferred← citeshttps://doi.org/10.1016/j.jpba.2016.02.053openalex-snapshot
Quantitative structure-retention relationship of selected imidazoline derivatives on α1-acid glycoprotein column
inferred← citeshttps://doi.org/10.1016/j.jpba.2016.04.009openalex-snapshot
Lipophilicity and biomimetic properties measured by HPLC to support drug discovery
inferred← citeshttps://doi.org/10.1016/j.jpha.2015.07.001openalex-snapshot
Spectroscopic analysis on the binding interaction of biologically active pyrimidine derivative with bovine serum albumin
inferred← citeshttps://doi.org/10.1016/j.jphotobiol.2012.09.010openalex-snapshot
A spectral deciphering the perturbation of model transporter protein (HSA) by antibacterial pyrimidine derivative: Pharmacokinetic and biophysical insights
inferred← citeshttps://doi.org/10.1016/j.jsb.2006.08.015openalex-snapshot
Effect of human serum albumin on drug metabolism: Structural evidence of esterase activity of human serum albumin
inferred← citeshttps://doi.org/10.1016/j.jsps.2018.12.001openalex-snapshot
Mechanistic interaction study of 5,6-Dichloro-2-[2-(pyridin-2-yl)ethyl]isoindoline-1,3-dione with bovine serum albumin by spectroscopic and molecular docking approaches
inferred← citeshttps://doi.org/10.1016/j.jsps.2020.04.015openalex-snapshot
Spectroscopic and molecular docking studies for characterizing binding mechanism and conformational changes of human serum albumin upon interaction with Telmisartan
inferred← citeshttps://doi.org/10.1016/j.molliq.2021.118262openalex-snapshot
Molecular interactions of bovine serum albumin (BSA) with pyridine derivatives as candidates for non-covalent protein probes: a spectroscopic investigation
inferred← citeshttps://doi.org/10.1016/j.molliq.2025.128318openalex-snapshot
Exploring the binding interactions of flufenoxuron and hexaflumuron with human serum albumin: experimental and computational perspectives
inferred← citeshttps://doi.org/10.1016/j.molstruc.2009.04.018openalex-snapshot
Chloramphenicol binding to human serum albumin: Determination of binding constants and binding sites by steady-state fluorescence
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Discovery of tetrahydro-β-carboline- and indole-based derivatives as promising phosphodiesterase-4 inhibitors: Synthesis, biological evaluation, and molecular modeling studies
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Interaction of water-soluble amino acid Schiff base complexes with bovine serum albumin: Fluorescence and circular dichroism studies
inferred← citeshttps://doi.org/10.1016/j.saa.2014.01.012openalex-snapshot
Spectroscopic and docking studies on the interaction between pyrrolidinium based ionic liquid and bovine serum albumin
inferred← citeshttps://doi.org/10.1016/j.saa.2018.11.024openalex-snapshot
Investigation of binding interactions between BSA and [EPMpyr][Sal] through spectroscopy studies, thermophysical and thermodynamic properties
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Spectroscopic and molecular modelling study of binding mechanism of bovine serum albumin with phosmet
inferred← citeshttps://doi.org/10.1016/j.saa.2021.120164openalex-snapshot
Exploring the interactions of acenaphthene with bovine serum albumin: Spectroscopic methods, molecular modeling and chemometric approaches
inferred← citeshttps://doi.org/10.1016/j.saa.2024.124466openalex-snapshot
Revealing the interaction mechanism between bovine serum albumin (BSA) and a fluorescent coumarin derivative: A multispectroscopic and in silico approach
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An investigation of the drug discovery potential of phytochemicals from Monodora species through in silico ADMET profiling
inferred← citeshttps://doi.org/10.1016/j.xphs.2024.01.018openalex-snapshot
Human Serum Albumin Immobilized On Magnetizable Beads: A Rapid Method for Compound HSA Binding Study
inferred← citeshttps://doi.org/10.1016/j.ymeth.2015.04.021openalex-snapshot
Virtual screening, ADMET profiling, molecular docking and dynamics approaches to search for potent selective natural molecules based inhibitors against metallothionein-III to study Alzheimer’s disease
inferred← citeshttps://doi.org/10.1016/s1574-1400(05)01010-8openalex-snapshot
Chapter 10 Computational Prediction of ADMET Properties: Recent Developments and Future Challenges
inferred← citeshttps://doi.org/10.1017/s0033583515000190openalex-snapshot
In silico ADME/T modelling for rational drug design
inferred← citeshttps://doi.org/10.1021/ci030019wopenalex-snapshot
Modeling Drug Albumin Binding Affinity with E-State Topological Structure Representation
inferred← citeshttps://doi.org/10.1021/ci049820bopenalex-snapshot
QSAR Models for the Prediction of Binding Affinities to Human Serum Albumin Using the Heuristic Method and a Support Vector Machine
inferred← citeshttps://doi.org/10.1021/ci3006098openalex-snapshot
Automated Ligand- and Structure-Based Protocol for in Silico Prediction of Human Serum Albumin Binding
inferred← citeshttps://doi.org/10.1021/ci5003697openalex-snapshot
Molecular Modeling of Potential Anticancer Agents from African Medicinal Plants
inferred← citeshttps://doi.org/10.1021/ci600274fopenalex-snapshot
An Integrated in Silico Analysis of Drug-Binding to Human Serum Albumin
inferred← citeshttps://doi.org/10.1021/ci600385wopenalex-snapshot
Prediction of Blood-Βrain Partitioning and Human Serum Albumin Binding Based on COSMO-RS σ-Moments
inferred← citeshttps://doi.org/10.1021/cr030440jopenalex-snapshot
Modeling Kinetics of Subcellular Disposition of Chemicals
inferred← citeshttps://doi.org/10.1021/ef050414jopenalex-snapshot
QSAR Research of the Activity of Span Surfactants as Wax Antisettling Additives for Diesel
inferred← citeshttps://doi.org/10.1021/jf102035aopenalex-snapshot
Interaction between Vine Pesticides and Bovine Serum Albumin Studied by Nuclear Spin Relaxation Data
inferred← citeshttps://doi.org/10.1021/jm040760aopenalex-snapshot
Contribution of Ionization and Lipophilicity to Drug Binding to Albumin: A Preliminary Step toward Biodistribution Prediction
inferred← citeshttps://doi.org/10.1021/jm049227lopenalex-snapshot
Predicting Human Serum Albumin Affinity of Interleukin-8 (CXCL8) Inhibitors by 3D-QSPR Approach
inferred← citeshttps://doi.org/10.1021/jm051245vopenalex-snapshot
QSAR Modeling of Human Serum Protein Binding with Several Modeling Techniques Utilizing Structure−Information Representation
inferred← citeshttps://doi.org/10.1021/jm060981bopenalex-snapshot
Plasma Protein Binding Affinity and Its Relationship to Molecular Structure: An In-silico Analysis
inferred← citeshttps://doi.org/10.1021/jm201548zopenalex-snapshot
Beyond Size, Ionization State, and Lipophilicity: Influence of Molecular Topology on Absorption, Distribution, Metabolism, Excretion, and Toxicity for Druglike Compounds
inferred← citeshttps://doi.org/10.1021/jm701122qopenalex-snapshot
Generation of a Set of Simple, Interpretable ADMET Rules of Thumb
inferred← citeshttps://doi.org/10.1021/jm9000709openalex-snapshot
Discovery of Highly Potent and Selective Biphenylacylsulfonamide-Based β3-Adrenergic Receptor Agonists and Evaluation of Physical Properties as Potential Overactive Bladder Therapies: Part 5
inferred← citeshttps://doi.org/10.1021/jp311238nopenalex-snapshot
Binding of Hydroxyquinoline Probes to Human Serum Albumin: Combining Molecular Modeling and Förster’s Resonance Energy Transfer Spectroscopy to Understand Flexible Ligand Binding
inferred← citeshttps://doi.org/10.1021/jp506629yopenalex-snapshot
Elucidating the Origin of the Esterase Activity of Human Serum Albumin Using QM/MM Calculations
inferred← citeshttps://doi.org/10.1021/la301718mopenalex-snapshot
Desolvation of BSA–Ligand Complexes Measured Using the Quartz Crystal Microbalance and Dual Polarization Interferometer
inferred← citeshttps://doi.org/10.1021/ml2000559openalex-snapshot
Quantification of Interactions between Serum Albumin and Endogenous Free Fatty Acids or Exogenous Chemicals by Stable Isotope-Coded Mass Spectrometry
inferred← citeshttps://doi.org/10.1021/tx060188lopenalex-snapshot
Structural Determinants of Binding of Aromates to Extracellular Matrix: A Multi-Species Multi-Mode CoMFA Study
inferred← citeshttps://doi.org/10.1021/tx200431bopenalex-snapshot
Serum Albumin Binding of Structurally Diverse Neutral Organic Compounds: Data and Models
inferred← citeshttps://doi.org/10.1023/a:1020816005910openalex-snapshot
Towards a new age of virtual ADME/TOX and multidimensional drug discovery
inferred← citeshttps://doi.org/10.1023/a:1021376212320openalex-snapshot
Towards a new age of virtual ADME/TOX and multidimensional drug discovery
inferred← citeshttps://doi.org/10.1023/a:1025305520585openalex-snapshot
Ligand binding to domain-3 of human serum albumin: a chemometric analysis
inferred← citeshttps://doi.org/10.1038/nrd1032openalex-snapshot
ADMET in silico modelling: towards prediction paradise?
inferred← citeshttps://doi.org/10.1038/nrd1065openalex-snapshot
Antiherpesvirus drugs: a promising spectrum of new drugs and drug targets
inferred← citeshttps://doi.org/10.1038/s41598-022-14630-yopenalex-snapshot
Mechanistic interaction studies of synthesized ZIF-8 nanoparticles with bovine serum albumin using spectroscopic and molecular docking approaches
inferred← citeshttps://doi.org/10.1039/9781782622376-00053openalex-snapshot
Models for Nonspecific Binding and Partitioning
inferred← citeshttps://doi.org/10.1039/9781847558879-00240openalex-snapshot
Early ADME/T Predictions: Toy or Tool?
inferred← citeshttps://doi.org/10.1039/b911605bopenalex-snapshot
Novel 7-(dimethylamino)fluorene-based fluorescent probes and their binding to human serum albumin
inferred← citeshttps://doi.org/10.1039/c2sc21713aopenalex-snapshot
Natural product inspired antibacterial tetramic acid libraries with dual enzyme inhibition
inferred← citeshttps://doi.org/10.1039/c3cc46471gopenalex-snapshot
An adhesive 19F MRI chemical probe allows signal off-to-on-type molecular sensing in a biological environment
inferred← citeshttps://doi.org/10.1039/c3dt00108copenalex-snapshot
Peculiar reactivity of a di-imine copper(ii) complex regarding its binding to albumin protein
inferred← citeshttps://doi.org/10.1039/c3ra43754jopenalex-snapshot
ConMedNP: a natural product library from Central African medicinal plants for drug discovery
inferred← citeshttps://doi.org/10.1039/c5ra04395fopenalex-snapshot
Quantum molecular modelling of ibuprofen bound to human serum albumin
inferred← citeshttps://doi.org/10.1039/c5ra06953jopenalex-snapshot
Synthesis and spectroscopic characterization of diorganotin( iv ) complexes of N′-(4-hydroxypent-3-en-2-ylidene)isonicotinohydrazide: chemotherapeutic potential validation by in vitro interaction studies with DNA/HSA, DFT, molecular docking and cytotoxic activity
inferred← citeshttps://doi.org/10.1039/c8cp00704gopenalex-snapshot
Computational simulations determining disulfonic stilbene derivative bioavailability within human serum albumin
inferred← citeshttps://doi.org/10.1039/c9nj05594kopenalex-snapshot
Computational prediction of interaction and pharmacokinetics profile study for polyamino-polycarboxylic ligands on binding with human serum albumin
inferred← citeshttps://doi.org/10.1039/d2nj02962fopenalex-snapshot
Quinoline–hydrazone hybrids as dual mutant EGFR inhibitors with promising metallic nanoparticle loading: rationalized design, synthesis, biological investigation and computational studies
inferred← citeshttps://doi.org/10.1039/d4ay01228copenalex-snapshot
Investigations into bioavailability and micelle-assisted spectroscopic quantification of brodifacoum in natural samples
inferred← citeshttps://doi.org/10.1039/d4md00574kopenalex-snapshot
Novel curcumin-based analogues as potential VEGFR2 inhibitors with promising metallic loading nanoparticles: synthesis, biological evaluation, and molecular modelling investigation
inferred← citeshttps://doi.org/10.1039/d4ob01685hopenalex-snapshot
Synthesis of zwitterionic asymmetric and symmetric carboxy-imidazolium derivatives and their use in molecular interactions with bovine serum albumin
inferred← citeshttps://doi.org/10.1070/rc2014v083n06abeh004426openalex-snapshot
Glycoconjugates of porphyrins with carbohydrates: methods of synthesis and biological activity
inferred← citeshttps://doi.org/10.1080/07391102.2016.1255260openalex-snapshot
Designing, synthesis, and antimicrobial action of oxazoline and thiazoline derivatives of fatty acid esters
inferred← citeshttps://doi.org/10.1080/07391102.2017.1373706openalex-snapshot
Identification of novel PPARα/γ dual agonists by virtual screening, ADMET prediction and molecular dynamics simulations
inferred← citeshttps://doi.org/10.1080/07391102.2019.1705913openalex-snapshot
Identification of the potential dual inhibitor of protein tyrosine phosphatase sigma and leukocyte common antigen-related phosphatase by virtual screen, molecular dynamic simulations and post-analysis
inferred← citeshttps://doi.org/10.1080/07391102.2021.1968954openalex-snapshot
Insights into the interaction of azinphos-methyl with bovine serum albumin: experimental and molecular docking studies
inferred← citeshttps://doi.org/10.1080/1062936x.2010.548351openalex-snapshot
QSARs for PBPK modelling of environmental contaminants
inferred← citeshttps://doi.org/10.1080/1062936x.2017.1343253openalex-snapshot
Impact of geometry optimization methods on QSAR modelling: A case study for predicting human serum albumin binding affinity
inferred← citeshttps://doi.org/10.1080/10826070701190989openalex-snapshot
High Throughput Screening of Drug‐Protein Binding in Drug Discovery
inferred← citeshttps://doi.org/10.1080/10916460701287490openalex-snapshot
QSAR Studies on Active Adducts of Dialkylamines and Cyclic Anhydride as Diesel Wax Anti-settling Additives
inferred← citeshttps://doi.org/10.1080/17460441.2017.1344210openalex-snapshot
Lipophilicity and biomimetic properties to support drug discovery
inferred← citeshttps://doi.org/10.1089/dna.2011.1433openalex-snapshot
Naphthalene-Fused (α-Alkoxycarbonyl)Methylene-γ-Butyrolactones: Antiproliferative Activity and Binding to Bovine Serum Albumin and DNA
inferred← citeshttps://doi.org/10.1093/bioinformatics/btr284openalex-snapshot
Evaluation of drug–human serum albumin binding interactions with support vector machine aided online automated docking
inferred← citeshttps://doi.org/10.1093/chromsci/43.5.259openalex-snapshot
Simultaneous Quantitation of the Highly Lipophilic Atovaquone and Hydrophilic Strong Basic Proguanil and Its Metabolites Using a New Mixed-Mode SPE Approach and Steep-Gradient LC
inferred← citeshttps://doi.org/10.1107/s174430910706770xopenalex-snapshot
Structural basis for the binding of naproxen to human serum albumin in the presence of fatty acids and the GA module
inferred← citeshttps://doi.org/10.1109/bibm.2014.6999184openalex-snapshot
Virtual screening, ADMET profiling, molecular docking and dynamics approaches to search for potent selective natural molecule based inhibitors against metallothionein-III to study Alzheimer's disease
inferred← citeshttps://doi.org/10.1109/bibm55620.2022.9995417openalex-snapshot
Parallelized Population Based Exhaustive Replacement Method for Reproducible Features Selection and Its Applications in Drug Discovery
inferred← citeshttps://doi.org/10.1109/cec.2006.1688651openalex-snapshot
Evolved Neural Networks for High Throughput Anti-HIV Ligand Screening
inferred← citeshttps://doi.org/10.1109/tcbb.2007.1038openalex-snapshot
High-Throughput Ligand Screening via Preclustering and Evolved Neural Networks
inferred← citeshttps://doi.org/10.1111/j.1365-2885.2008.01034.xopenalex-snapshot
Bioavailability of veterinary drugsin vivoandin silico
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2007.00528.xopenalex-snapshot
ANN‐QSAR Model of Drug‐binding to Human Serum Albumin
inferred← citeshttps://doi.org/10.1111/j.1747-0285.2008.00710.xopenalex-snapshot
Binding of Matrix Metalloproteinase Inhibitors to Extracellular Matrix: 3D‐QSAR Analysis
inferred← citeshttps://doi.org/10.1124/dmd.110.036988openalex-snapshot
Control and Measurement of Plasma pH in Equilibrium Dialysis: Influence on Drug Plasma Protein Binding
inferred← citeshttps://doi.org/10.1126/science.1096361openalex-snapshot
The Many Roles of Computation in Drug Discovery
inferred← citeshttps://doi.org/10.1155/2022/6261528openalex-snapshot
Pyridine‐N‐Oxide Alkaloids from Allium stipitatum and Their Synthetic Disulfide Analogs as Potential Drug Candidates against Mycobacterium tuberculosis: A Molecular Docking, QSBAR, and ADMET Prediction Approach
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