Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge

No abstract is available for this paper.

• Publication year

  2007

• Venue

  Journal of Chemical Information and Modeling

• Publication date

  2007-11-07

• Fields of study

  Medicine, Chemistry, Computer Science

• Identifiers
  DOI 10.1021/CI700257YPMID 17985865
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Computational Approaches to Lipophilicity: Methods and Applications

  2007cited by this paper
• Three-Dimensional QSAR Using the k-Nearest Neighbor Method and Its Interpretation

  2006cited by this paper
• Model Selection Based on Structural Similarity-Method Description and Application to Water Solubility Prediction

  2006cited by this paper
• A Structural Analogue Approach to the Prediction of the Octanol-Water Partition Coefficient

  2006cited by this paper
• kappa Nearest neighbors QSAR modeling as a variational problem: theory and applications.

  2005cited by this paper
• k Nearest Neighbors QSAR Modeling as a Variational Problem: Theory and Applications

  2005cited by this paper
• A New Group Contribution Approach to the Calculation of LogP

  2005cited by this paper
• DrugBank: a comprehensive resource for in silico drug discovery and exploration

  2005cited by this paper
• Predictive ADMET studies, the challenges and the opportunities.

  2004cited by this paper
• In silico prediction of ADME properties: are we making progress?

  2004cited by this paper
• Application of ALOGPS to predict 1-octanol/water distribution coefficients, logP, and logD, of AstraZeneca in-house database.

  2004cited by this paper
• Training ACD/LogP with Experimental Data

  2004cited by this paper
• ADMET in silico modelling: towards prediction paradise?

  2003cited by this paper
• Substructure versus Whole‐molecule Approaches for Calculating Log P

  2003cited by this paper
• Progress in computational methods for the prediction of ADMET properties.

  2002cited by this paper
• Application of Associative Neural Networks for Prediction of Lipophilicity in ALOGPS 2.1 Program

  2002cited by this paper
• Reliability of logP predictions based on calculated molecular descriptors: a critical review.

  2002cited by this paper
• ACD/Log P method description

  2000cited by this paper
• Calculating partition coefficient by atom-additive method

  2000cited by this paper
• Estimating log P with atom/fragments and water solubility with log P

  2000cited by this paper
• Estimating Aqueous Solvation and Lipophilicity of Small Organic Molecules: A Comparative Overview of Atom/Group Contribution Methods

  2000cited by this paper
• Role of hydrophobic effects in mechanistic QSAR

  1999cited by this paper
• Prediction of Physicochemical Parameters by Atomic Contributions

  1999cited by this paper
• Calculating Partition Coefficients of Peptides by the Addition Method

  1999cited by this paper
• Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods

  1998cited by this paper
• A New Atom-Additive Method for Calculating Partition Coefficients

  1997cited by this paper
• Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

  1997cited by this paper
• Assessment of n-Octanol/Water Partition Coefficient: When Is the Assessment Reliable?

  1996cited by this paper
• Exploring QSAR Fundamentals and Applications in Chemistry and Biology, Volume 1. Hydrophobic, Electronic and Steric Constants, Volume 2 J. Am. Chem. Soc. 1995, 117, 9782

  1996cited by this paper
• Atom/fragment contribution method for estimating octanol-water partition coefficients.

  1995cited by this paper
• HINT: A new method of empirical hydrophobic field calculation for CoMFA

  1991cited by this paper
• Concepts and applications of molecular similarity

  1990cited by this paper
• Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics

  1989cited by this paper
• Topological torsion: a new molecular descriptor for SAR applications. Comparison with other descriptors

  1987cited by this paper
• Atomic Physicochemical Parameters for Three‐Dimensional Structure‐Directed Quantitative Structure‐Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity

  1986cited by this paper
• Computer-Assisted Computation of Partition Coefficients from Molecular Structures Using Fragment Constants

  1979cited by this paper
• Partition coefficients and their uses

  1971cited by this paper
• p-σ-π Analysis. A Method for the Correlation of Biological Activity and Chemical Structure

  1964cited by this paper
• A NEW SUBSTITUENT CONSTANT, PI, DERIVED FROM PARTITION COEFFICIENTS

  1964cited by this paper

• LogP determination as part of biocompatibility screening.

  2026cites this paper
• Crystal structure, bioactivity and in silico binding simulations of NiII and ZnII Thiosemicarbazone complexes

  2026cites this paper
• Glutamate Metabotropic Receptors-Linked Postsynaptic Density Proteins: An Emergent Hub for Antipsychotics' Regulation of Synaptic Plasticity and Metaplasticity.

  2026cites this paper
• Neuroprotective and antioxidant properties of Polygala virgata fractions in a 6-hydroxydopamine-induced neurotoxicity model.

  2026cites this paper
• Expanding the toolbox of bioorthogonal activation of photosensitizers for precise photodynamic therapy through transition metal-mediated deallylation

  2026influential citation
• 4‐(5‐Chloro‐3‐(3,4,5‐trimethoxybenzoyl)‐1H‐indol‐1‐yl)benzenesulfonamide: A Novel Polypharmacology Agent to Target Carbonic Anhydrase IX and XII With Improved Selectivity, Wnt/β‐Catenin Signaling Pathway, and P‐Glycoprotein

  2026cites this paper
• Application of m-methoxybenzyl hydroxamic acid in selective flotation separation of bastnaesite, fluorite and calcite and its mechanism

  2026cites this paper
• Mitigating mammalian cell cytotoxicity of drinking water upon chlorination by conventional and advanced treatment processes.

  2026cites this paper
• Rigid π-conjugation engineering in twisted molecules for efficient dual-state emission and lipid droplet bioimaging.

  2026cites this paper
• Lopinavir Derivative as Potent P‑gp Inhibitor Enables Delivery through HPMA Copolymer Conjugates and Overcoming Tumor Chemoresistance to Conventional Cytostatic Drugs

  2026cites this paper
• Subcellular localization of enzymes involved in the biosynthesis of digoxin in Digitalis lanata

  2026cites this paper
• SwissADME Predictions of Phytoconstituents Present in Hygrophila auriculata

  2026cites this paper
• Evaluating ferroptosis susceptibility by monitoring lipid peroxidation in endoplasmic reticulum with a tailored fluorescence probe.

  2026cites this paper
• A Synthesis of Novel Tetracyclic Azocino[4,3‐b]Indole Framework: Combined Spectroscopic, DFT, Molecular Docking, and ADMET Analysis

  2026cites this paper
• Assessment of solvent exposure of native cysteines in human Hsp90 using thiol-reactive functional tags.

  2026cites this paper
• Density Functional Theory (DFT), ADME, Molecular Docking and Molecular Dynamics Simulations of Synthesized 1,2,3,4-tetrahydropyrimidine Derivatives

  2026cites this paper
• Heterologous Production of 2,2′-Dihydroxy Derivatives of Astaxanthin and Adonirubin in Escherichia coli and Evaluation of Their Antioxidant Activity

  2026cites this paper
• A computational Exploration of Escitalopram and Metformin Interactions and their Delivery Trials with B and Si-Modified Fullerenes for Controlled Release

  2026cites this paper
• Bacterial Espresso: Evaluating Accelerated Solvent Extraction for Selected Metabolite Recovery from Streptomyces Biomass.

  2026cites this paper
• Hydrophobicity Study of Melamine, 1,3,5-Benzenetricarbonitrile, and 1,3,5-Triaminobenzene

  2026cites this paper
• TradePool: A Novel Interpretable Framework for Quantifying Atomic Attribution Values in Molecular Property Prediction.

  2026cites this paper
• Molecular Docking, ADME, toxicity, and flexibility analysis of compounds in Withania somnifera L. for dopamine D2 receptor inhibition

  2026cites this paper
• Graph-based transformer to predict the octanol-water partition coefficient.

  2026cites this paper
• Guided Ensemble Stacking Method for Predicting Biological Activities of Compounds

  2025cites this paper
• Molecular Docking Analysis of Egg Yolk, Soy Lecithin, and Phospholipids Compounds as Extenders for Bovine Semen

  2025cites this paper
• Investigation of the Safety of Polyethylene Terephthalate/Aluminium Foil/Polyamide/Retort Cast Polypropylene Composite Film Packaging Pouches for Prepared Dishes

  2025cites this paper
• Diagnosing Heteroskedasticity and Resolving Multicollinearity Paradoxes in Physicochemical Property Prediction

  2025influential citation
• Coarse-grained representation of cucurbiturils in aqueous media within the Martini 3 force field.

  2025cites this paper
• Crosstalk-free dual-channel visualization and accurate assessment of acute lung injury using a two-photon fluorescent probe.

  2025cites this paper
• Expanding the chemical coverage of polar compounds in water analysis by coupling supercritical fluid with hydrophilic interaction chromatography high-resolution mass spectrometry.

  2025cites this paper
• AI-Enhanced Rapid SERS Screening of Trace Quinolone Antibiotics across the Source-Pathway-Sink Ecosystem.

  2025cites this paper
• On the Question of the Application Potential and the Molecular Mechanism of the Formation of 1,3-Diaryl-5-Nitropyrazoles from Trichloromethylated Diarylnitropyrazolines

  2025cites this paper
• In Vitro Identification and In Vivo Confirmation of Metabolites of High Molecular Weight Synthetic Phenolic Antioxidants.

  2025cites this paper
• Introducing the Cis‐2,3‐Bis(trifluoromethyl)cyclopropyl Chemotype: Late‐Stage Installation and Stereoelectronic Properties

  2025cites this paper
• Monitoring endosomal escape of fluorescent cell-penetrating peptides.

  2025cites this paper
• The Protective Effects of Arbutin Against Colon Cancer: in Silico and in Vitro Studies

  2025cites this paper
• Synthesis, structural elucidation, and molecular docking of diclofenac-derived hydrazone metal complexes with anti-inflammatory and anticancer potential

  2025cites this paper
• Bacterially secreted 3-hydroxybutyrate oligoesters production for polyurethane synthesis: Structural diversification and biodegradation test with seawater

  2025cites this paper
• Secondary risks of polymeric products produced by persulfate-based oxidation technologies: Enhanced iodination kinetics and more toxic disinfection by-products

  2025cites this paper
• Predicting the developmental toxicity of 8-methyl-benzo[a]pyrene (BaP) by physiologically based kinetic (PBK) modeling-facilitated reverse dosimetry and read-across from BaP

  2025cites this paper
• Emerging investigator series: release and phototransformation of benzophenone additives from polystyrene plastics exposed to sunlight.

  2025cites this paper
• High-throughput design of bimetallic materials via multimodal machine learning and the accessibility index

  2025cites this paper
• Estimation of Oil–Water Partitioning Coefficients of Commercial Production Chemicals by Capillary Zone Electrophoresis

  2025cites this paper
• ATP synthesis driven by atmospheric hydrogen concentrations

  2025influential citation
• Solvation Free Energies of Drug-like Molecules via Fast Growth in an Explicit Solvent: Assessment of the AM1-BCC, RESP/HF/6–31G*, RESP-QM/MM, and ABCG2 Fixed-Charge Approaches

  2025cites this paper
• A Fluorogenic Hydrazino‐Pictet–Spengler Reaction in Live Cells

  2025cites this paper
• Design, synthesis, DNA, and BSA-binding of 5-mercapto-1,3,4-thiadiazol and 5-methylisoxazol derivatives: DFT, Molecular dockings, ADMET, and Drug-likeness Profiles

  2025cites this paper
• A new fluorinated hydrazone derivative as a multitarget therapeutic agent: synthesis, crystal structure, spectroscopic characterization, Hirshfeld Surface analysis, DFT/TD-DFT studies, NLO properties, in silico molecular docking, ADMET profiling, and biomimetic oxidation activity

  2025cites this paper
• Automated parametrization of small molecules within the Martini 3 coarse-grained model guided by experimental log P values

  2025cites this paper
• PfATP2 is a flippase on the Plasmodium falciparum surface that is important for growth and influences parasite sensitivity to antiplasmodial compounds

  2025influential citation
• Restoring epigenetic balance for glioma: Targeting IDH1_R132H with phytocompounds and tracking their efficacy under various pH conditions.

  2025cites this paper
• The 4-alkyl chain length of 2,5-dimethoxyamphetamines differentially affects in vitro serotonin receptor actions versus in vivo psychedelic-like effects

  2025influential citation
• Expedient Synthesisof Danazol-BasedProdrugsviaPalladium-Catalyzed SonogashiraCross-Coupling with evaluation of In-vitro Antioxidant activity and ComputationalInvestigations including ADMET Profiling and Molecular Docking Studies

  2025cites this paper
• Degradation by-products of pharmaceuticals in a tropical Estuary: Identification and ecotoxicological insights via DIMS and molecular modeling.

  2025cites this paper
• Aminocholestane and Aminoandrostane Inhibitors of the SH2 Domain‐Containing Inositol 5’‐Phosphatase (SHIP)

  2025cites this paper
• Local Interactions Between Innate Immune Signaling, Microbiota, and Bile Acids Drive the Development of Duodenal Adenomas

  2025cites this paper
• Benzylpiperidine-pyridazin-3(2H)-one derivatives as potential multifunctional agents against Alzheimer's disease.

  2025cites this paper
• Silent Disruptors: The Multifaceted Impact of Phthalates Across Aquatic Invertebrate and Vertebrate Taxa

  2025cites this paper
• Quantum chemically calculated abraham parameters for quantifying and predicting polymer hydrophobicity.

  2025cites this paper
• Exploring the efficient flotation separation of bastnaesite from calcite using a novel bisthiother-bishydroxamic acid collector and the underlying mechanism

  2025cites this paper
• Steroids and steroid-like compounds alter the ion permeability of phospholipid bilayers via distinct interactions with lipids and interfacial water.

  2025cites this paper
• Establishing a General Atomistic Model for the Stratum Corneum Lipid Matrix Based on Experimental Data for Skin Permeation Studies

  2025cites this paper
• Análise In Silico dos Parâmetros Farmacocinéticos e Toxicológicos dos Constituintes da Aroeira do Sertão (Astronium Urundeuva ) e seu Potencial Antimalárico

  2025cites this paper
• Development of N,O-benzamide borondifluoride-based lipid droplets-targeting fluorescent probes for fatty liver identification

  2025cites this paper
• Schinus terebinthifolius essential oil and its major component delta-3-carene induce antinociception mediated by serotonergic receptors.

  2025cites this paper
• Quasi-intrinsic cytosine analogues for two-photon photodynamic therapy with Type I/II mechanism.

  2025cites this paper
• Accumulation of per- and polyfluoroalkyl substances (PFAS) in tissues of wild boar (Sus scrofa).

  2025cites this paper
• Catalyst Encapsulation Differentially Modulates Catalyst Activity in Bioorthogonal Polymeric Nanozymes

  2025cites this paper
• EFFECT OF RUBBER POLLUTANTS 6PPD AND 6PDQ ON A COMPLEX MEMBRANE.

  2025cites this paper
• Mathematical model-assisted HPLC-MS/MS analysis on global, pseudo-targeted ceramide profiling and quantitation in serum.

  2025cites this paper
• Targeting neurodegeneration: three machine learning methods for G9a inhibitors discovery using PubChem and scikit-learn

  2025cites this paper
• Cocrystallization of amantadine hydrochloride with nutrient: Insights into directed self- assembly and optimized biopharmaceutical character by integrating theory and experiment.

  2025cites this paper
• Titania: an integrated tool for in silico molecular property prediction and NAM-based modeling

  2025cites this paper
• Comparison of PDE-5 inhibitors used in erectile dysfunction with some candidate molecules: A study involving molecular docking, ADMET, DFT, biological target, and activity

  2025cites this paper
• Ion-Pair Extraction with Tetracyanocyclopentadienides: A Method for Estimating Extraction Efficiency.

  2025cites this paper
• Functionalized p-cymene and pyrazine derivatives: Physicochemical, ADMT, drug-likeness, and DFT studies

  2025cites this paper
• Novel Schiff Base Derivatives of Curcumin, a blueprint to enhance its biological performance and its corroboration via in-vitro investigation against Siha cells in Cervical cancer, in-silico approach and antifungal activity against Fusarium solani

  2025cites this paper
• From Retention Time to Functional Group Assignment: A Chemical Database‐Driven Approach for High‐Resolution Mass Data of Marine Dissolved Organic Matter

  2025cites this paper
• Emergence of a Cell-Guided Multivalent Ligand of Enzymes on Cancer Cells Triggered by Click Reaction between Hetero Nano-Assemblies

  2025cites this paper
• Novel Trimethoprim-Based Metal Complexes and Nanoparticle Functionalization: Synthesis, Structural Analysis, and Anticancer Properties

  2025cites this paper
• Explicating the transformative role of artificial intelligence in designing targeted nanomedicine

  2025cites this paper
• Comparison of parametric methods with quantum mechanics based models to estimate Clog P values

  2025cites this paper
• Discovery of Coumarin-7-N/O-Acethydrazide Derivatives as Novel Antifungal and Herbicidal Agents.

  2025cites this paper
• Molecular basis of the urate transporter URAT1 inhibition by gout drugs

  2025influential citation
• Synthesis, Antibacterial Evaluation and Molecular Modeling of Novel Chalcone Derivatives Incorporating the Diphenyl Ether Moiety

  2025cites this paper
• Hybrid QSAR modeling of LD50 in organophosphorus nerve agents: a mechanistic approach using DFT and molecular docking

  2025cites this paper
• Synthesis and In Vitro Biological Studies of Heterocyclic Benzimidazole Derivatives as Potential Therapeutics for Trichinellosis

  2025cites this paper
• Adsorption mechanisms of small aromatic compounds in cross-linked dextran gel.

  2025cites this paper
• Hydroxyalkyl oxadiazole-thione surfactants: Preparation, and clean flotation separation of galena from sphalerite

  2025cites this paper
• A Membrane-Disruptive Action of VBIT-4 Challenges Its Role as a Widely Used VDAC Oligomerization Inhibitor

  2025cites this paper
• Prediction of small-molecule partitioning into biomolecular condensates from simulation

  2025cites this paper
• Prediction of Small-Molecule Partitioning into Biomolecular Condensates from Simulation

  2025cites this paper
• Ferroptosis Induction by a New Pyrrole Derivative in Triple Negative Breast Cancer and Colorectal Cancer.

  2025cites this paper
• Discovery of 1,3,4-Thiadiazole Sulfonamide-Based Potent Inhibitors against the Unsaturated Fatty Acid Synthase FabX of Helicobacter pylori.

  2025cites this paper
• The pharmacology of vitamin C.

  2025cites this paper
• TOCOPHEROLS AND TOCOTRIENOLS. A MOLECULAR DYNAMICS STUDY.

  2025cites this paper
• Challenges and innovations in long-acting injectable formulations: can formulation design space be rationalized?

  2025cites this paper
• Binary Copolymer Blending Enhances pDNA Delivery Performance and Colloidal Shelf Stability of Quinine-Based Polyplexes.

  2025cites this paper
• Tuning nuclear permeability of naphthalimide Zn2+ probes through amine modification: From molecular design to subcellular imaging.

  2025cites this paper
• High-Resolution Visualization of Level 3 Details for Latent Fingerprints with Color-Tunable BODIPY Dyes

  2025cites this paper