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Molecular Lipophilicity Potential, a tool in 3D QSAR: Method and applications
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Outgoing claims: the papers this work cites, builds on, or argues with.
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The Analysis of the Ortho Effect
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ChemInform Abstract: THE ANALYSIS OF THE ORTHO EFFECT
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Atomic Physicochemical Parameters for Three‐Dimensional Structure‐Directed Quantitative Structure‐Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity
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Atom based parametrization for a conformationally dependent hydrophobic index
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Substituent Constants for Correlation Analysis in Chemistry and Biology.
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Quantitative Structure‐Activity Relationship Studies on a New Class of Antihypertensive Agents: Derivatives of 3‐Aryl‐4,5,6,7‐tetrahydro‐1H‐pyrazolo[4,3‐c]pyridine
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A Fragmental Code Usable for Automatic Attribution of Lipophilicity Atomic Constants
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3D‐Quantitative Structure‐Activity Relationships: Nonlinear Dependence Described Directly from 3D Structures Using a Comparative Molecular Field Analysis (CoMFA) Approach
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A new approach to analysis and display of local lipophilicity/hydrophilicity mapped on molecular surfaces
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Structure-activity relationships of pyrethroid insecticides. Part 2. The use of molecular dynamics for conformation searching and average parameter calculation
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HINT: A new method of empirical hydrophobic field calculation for CoMFA
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Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges
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Advances in drug research vol. 16
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Structural effects in the lipophilicity of di- and polysubstituted benzenes as measured by reversed-phase high-performance liquid chromatography
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3D molecular lipophilicity potential profiles: a new tool in molecular modeling
inferredcites →https://doi.org/10.1016/s0263-7855(98)80004-0openalex-snapshot
Estimating and representing hydrophobicity potential
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Polar intermolecular interactions encoded in partition coefficients: an indirect estimation of hydrogen-bond parameters of polyfunctional solutes
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Quantitative relationships between .alpha.-adrenergic activity and binding affinity of .alpha.-adrenoceptor agonists and antagonists
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A surface area approach to determination of partition coefficients
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Structure–lipophilicity relationships of zwitterionic amino acids
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Structural, thermodynamic, and electrical properties of polar fluids and ionic solutions on a hypersphere: Theoretical aspects
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High Correlation between Hydrophobic Free Energy and Molecular Surface Area Characterized by Electrostatic Potential.
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Computational Approaches to Lipophilicity: Methods and Applications
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Lipophilicity in Peptide Chemistry and Peptide Drug Design
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Lipophilicity Descriptors for Structure‐Property Correlation Studies: Overview of Experimental and Theoretical Methods and a Benchmark of logPCalculations
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In Silico Tools and In Vitro HTS Approaches to Determine Lipophilicity During the Drug Discovery Process
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Atomic Diversity, Molecular Diversity, and Chemical Diversity: The Concept of Chemodiversity
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Development and validation of hydrophobic molecular fields derived from the quantum mechanical IEF/PCM‐MST solvation models in 3D‐QSAR
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Calculation of Molecular Lipophilicity: State-of-the-Art and Comparison of LogP Methods on more than 96,000 Compounds
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QSPR Prediction of Lipophilicity for Organic Compounds Using Random Forest Technique on the Basis of Simplex Representation of Molecular Structure
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The VEGA web service: multipurpose online tools for molecular modelling and docking analyses
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Comparative Molecular Field Analysis of Hydrophobicity Descriptors of Cytosine Nucleosides
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3D‐Quantitative Structure‐Activity Relationships for Hydrophobic Interactions: Comparative Molecular Field Analysis (CoMFA) including Molecular Lipophilicity Potentials as Applied to the Glycine Conjugation of Aromatic as well as Aliphatic Carboxylic Acids
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Calculation Procedures for Molecular Lipophilicity: a Comparative Study
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Programs and Methods for Calculation of log P‐values
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Experimental and simulation study of lignin depolymerization in water–ethanol sub- and supercritical medium
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Synthesis, antimicrobial, anticancer activity, 3D QSAR, ADMET properties, and in silico target fishing of novel N,N-disubstituted chloroacetamides
inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.143969openalex-snapshot
Unveiling the therapeutic potential of thioimidazolidinones: A combined approach using quantum chemical calculations, in silico studies, and in vivo research in zebrafish for anxiolytic and anticonvulsant drug discovery
inferred← citeshttps://doi.org/10.1016/j.msec.2008.08.011openalex-snapshot
Use of acrylic acid in the synthesis of molecularly imprinted polymers for the analysis of cyproheptadine
inferred← citeshttps://doi.org/10.1016/j.reactfunctpolym.2021.105010openalex-snapshot
Cryostructuring of polymeric systems. 58. Influence of the H2N-(CH2) -COOH–type amino acid additives on formation, properties, microstructure and drug release behaviour of poly(vinyl alcohol) cryogels
inferred← citeshttps://doi.org/10.1016/j.theochem.2009.10.031openalex-snapshot
3D QSAR based on conceptual DFT molecular fields: Antituberculotic activity
inferred← citeshttps://doi.org/10.1016/j.xphs.2020.10.052openalex-snapshot
Predicting the Permeability of Macrocycles from Conformational Sampling – Limitations of Molecular Flexibility
inferred← citeshttps://doi.org/10.1016/s0014-827x(01)01028-xopenalex-snapshot
Physicochemical properties in pharmacokinetic lead optimization
inferred← citeshttps://doi.org/10.1016/s0022-1139(01)00342-6openalex-snapshot
An improved design of fluorophilic molecules: prediction of the ln P fluorous partition coefficient, fluorophilicity, using 3D QSAR descriptors and neural networks
inferred← citeshttps://doi.org/10.1016/s0039-128x(00)00108-2openalex-snapshot
Evaluation of hydrophobic/hydrophilic balance of bile acids by comparative molecular field analysis (CoMFA)
inferred← citeshttps://doi.org/10.1016/s0065-2490(05)80003-6openalex-snapshot
Complexity and emergence in drug research
inferred← citeshttps://doi.org/10.1016/s0065-2490(05)80004-8openalex-snapshot
Drug design: the present and the future
inferred← citeshttps://doi.org/10.1016/s0065-7743(08)61102-1openalex-snapshot
Glossary of Terms Used in Computational Drug Design (IUPAC Recommendations 1997)
inferred← citeshttps://doi.org/10.1016/s0079-6468(05)44406-9openalex-snapshot
6 Recent Progress in Cannabinoid Research
inferred← citeshttps://doi.org/10.1016/s0091-3057(99)00230-0openalex-snapshot
Benzodiazepine Receptor Affinities, Behavioral, and Anticonvulsant Activity of 2-Aryl-2,5-dihydropyridazino[4,3-b]indol- 3(3H)-ones in Mice
inferred← citeshttps://doi.org/10.1016/s0165-6147(00)89052-5openalex-snapshot
3D-QSAR: a current perspective
inferred← citeshttps://doi.org/10.1016/s0166-1280(99)00360-7openalex-snapshot
Molecular fields in quantitative structure–permeation relationships: the VolSurf approach
inferred← citeshttps://doi.org/10.1016/s0169-409x(00)00128-9openalex-snapshot
Caco-2 monolayers in experimental and theoretical predictions of drug transport1PII of original article: S0169-409X(96)00415-2. The article was originally published in Advanced Drug Delivery Reviews 22 (1996) 67–84.1
inferred← citeshttps://doi.org/10.1016/s0169-409x(96)00415-2openalex-snapshot
Caco-2 monolayers in experimental and theoretical predictions of drug transport
inferred← citeshttps://doi.org/10.1016/s0223-5234(01)01227-2openalex-snapshot
CoMFA of benzyl derivatives of 2,1,3-benzo and benzothieno[3,2-a]thiadiazine 2,2-dioxides: clues for the design of phosphodiesterase 7 inhibitors
inferred← citeshttps://doi.org/10.1016/s0891-5849(98)00072-0openalex-snapshot
Structure–Property Relationships of Trimetazidine Derivatives and Model Compounds as Potential Antioxidants
inferred← citeshttps://doi.org/10.1016/s0928-0987(00)00160-3openalex-snapshot
Molecules as complex adaptative systems:
inferred← citeshttps://doi.org/10.1016/s0929-7855(97)00574-9openalex-snapshot
A pharmacophore for high affinity PAF antagonists II. Hydrophobicity study using the molecular lipophilicity potential
inferred← citeshttps://doi.org/10.1016/s0960-894x(02)00838-7openalex-snapshot
Rational approaches towards reversible inhibition of type B monoamine oxidase. Design and evaluation of a novel 5H-Indeno[1,2-c]pyridazin-5-one derivative
inferred← citeshttps://doi.org/10.1016/s0960-894x(98)00230-3openalex-snapshot
Molecular lipophilicity potential by clip, a reliable tool for the description of the 3D distribution of lipophilicity: Application to 3-phenyloxazolidin-2-one, a prototype series of reversible MAOA inhibitors
inferred← citeshttps://doi.org/10.1016/s0968-0896(00)00010-9openalex-snapshot
Synthesis, antiplatelet activity and comparative molecular field analysis of substituted 2-amino-4H-pyrido[1,2-a]pyrimidin-4-ones, their congeners and isosteric analogues
inferred← citeshttps://doi.org/10.1016/s0968-0896(00)00262-5openalex-snapshot
High affinity central benzodiazepine receptor ligands. Part 2: quantitative structure–activity relationships and comparative molecular field analysis of pyrazolo[4,3-c]quinolin-3-ones
inferred← citeshttps://doi.org/10.1016/s0968-0896(02)00307-3openalex-snapshot
Coumarin, chromone, and 4(3H)-pyrimidinone novel bicyclic and tricyclic derivatives as antiplatelet agents: synthesis, biological evaluation, and comparative molecular field analysis
inferred← citeshttps://doi.org/10.1016/s0968-0896(96)00179-4openalex-snapshot
How do antibodies and lectins recognize histo-blood group antigens? A 3D-QSAR study by comparative molecular field analysis (CoMFA)
inferred← citeshttps://doi.org/10.1016/s0968-0896(98)80005-9openalex-snapshot
Ligand binding to I2 imidazoline receptor: The role of lipophilicity in quantitative structure—activity relationship models
inferred← citeshttps://doi.org/10.1016/s0968-0896(99)00181-9openalex-snapshot
Comparative molecular field analysis (CoMFA) and docking studies of non-nucleoside HIV-1 RT inhibitors (NNIs)
inferred← citeshttps://doi.org/10.1016/s0968-0896(99)00279-5openalex-snapshot
Effects of the hydrophobicity of taxoids on their interaction with tubulin
inferred← citeshttps://doi.org/10.1016/s1093-3263(00)00105-4openalex-snapshot
Development of molecular hydrogen-bonding potentials (MHBPs) and their application to structure–permeation relations
inferred← citeshttps://doi.org/10.1016/s1093-3263(01)00110-3openalex-snapshot
Automatic generation of alignments for 3D QSAR analyses
inferred← citeshttps://doi.org/10.1016/s1093-3263(02)00123-7openalex-snapshot
VEGA: a versatile program to convert, handle and visualize molecular structure on Windows-based PCs
inferred← citeshttps://doi.org/10.1021/acs.biochem.1c00399openalex-snapshot
Transport Dynamics of MtrD: An RND Multidrug Efflux Pump from Neisseria gonorrhoeae
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00301openalex-snapshot
Screening and Biological Evaluation of Soluble Epoxide Hydrolase Inhibitors: Assessing the Role of Hydrophobicity in the Pharmacophore-Guided Search of Novel Hits
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00355openalex-snapshot
CageCavityCalc ( C 3): A Computational Tool for Calculating and Visualizing Cavities in Molecular Cages
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00896openalex-snapshot
Molecular Interaction Fields Describing Halogen Bond Formable Areas on Protein Surfaces
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00124openalex-snapshot
Three-Dimensional CH/π and CH/N Interactions from Quantum-Mechanical and Database Analyses
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00216openalex-snapshot
Development and Validation of Molecular Overlays Derived from Three-Dimensional Hydrophobic Similarity with PharmScreen
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.2c00774openalex-snapshot
Refinement of Computational Access to Molecular Physicochemical Properties: From Ro5 to bRo5
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6b01811openalex-snapshot
Determination of in Vitro and in Silico Indexes for the Modeling of Blood–Brain Barrier Partitioning of Drugs via Micellar and Immobilized Artificial Membrane Liquid Chromatography
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.7b01473openalex-snapshot
MetaQSAR: An Integrated Database Engine to Manage and Analyze Metabolic Data
inferred← citeshttps://doi.org/10.1021/acsomega.9b03797openalex-snapshot
Conformation of the Macrocyclic Drug Lorlatinib in Polar and Nonpolar Environments: A MD Simulation and NMR Study
inferred← citeshttps://doi.org/10.1021/ci0304627openalex-snapshot
Prediction of Anti-HIV-1 Activity of a Series of Tetrapyrrole Molecules
inferred← citeshttps://doi.org/10.1021/ci034007mopenalex-snapshot
ADME Evaluation in Drug Discovery. 2. Prediction of Partition Coefficient by Atom-Additive Approach Based on Atom-Weighted Solvent Accessible Surface Areas
inferred← citeshttps://doi.org/10.1021/ci200515gopenalex-snapshot
Molecular Docking Using the Molecular Lipophilicity Potential as Hydrophobic Descriptor: Impact on GOLD Docking Performance
inferred← citeshttps://doi.org/10.1021/ci400181bopenalex-snapshot
Quantum Mechanics-Based Properties for 3D-QSAR
inferred← citeshttps://doi.org/10.1021/ci950066ropenalex-snapshot
Molecular Lipophilic Potential on van der Waals Surfaces as a Tool in the Study of 4-Alkylpyrazoles
inferred← citeshttps://doi.org/10.1021/ci960169popenalex-snapshot
A New Atom-Additive Method for Calculating Partition Coefficients
inferred← citeshttps://doi.org/10.1021/cr900238dopenalex-snapshot
Quantitative Correlation of Physical and Chemical Properties with Chemical Structure: Utility for Prediction
inferred← citeshttps://doi.org/10.1021/cr9601019openalex-snapshot
Lipophilicity Profiles of Ampholytes
inferred← citeshttps://doi.org/10.1021/ja908488sopenalex-snapshot
Molecular Electrocatalysis for Oxygen Reduction by Cobalt Porphyrins Adsorbed at Liquid/Liquid Interfaces
inferred← citeshttps://doi.org/10.1021/jm001028oopenalex-snapshot
Inhibition of Monoamine Oxidases by Functionalized Coumarin Derivatives: Biological Activities, QSARs, and 3D-QSARs
inferred← citeshttps://doi.org/10.1021/jm0101343openalex-snapshot
Three-Dimensional Quantitative Structure−Activity Relationships of Cyclo-oxygenase-2 (COX-2) Inhibitors: A Comparative Molecular Field Analysis
inferred← citeshttps://doi.org/10.1021/jm010896yopenalex-snapshot
Exploration of the Pharmacophore of 3-Alkyl-5-Arylimidazolidinediones as New CB1Cannabinoid Receptor Ligands and Potential Antagonists: Synthesis, Lipophilicity, Affinity, and Molecular Modeling
inferred← citeshttps://doi.org/10.1021/jm011014yopenalex-snapshot
New Serotonin 5-HT2A, 5-HT2B, and 5-HT2CReceptor Antagonists: Synthesis, Pharmacology, 3D-QSAR, and Molecular Modeling of (Aminoalkyl)benzo and Heterocycloalkanones
inferred← citeshttps://doi.org/10.1021/jm011075wopenalex-snapshot
Modeling of Binding Modes and Inhibition Mechanism of Some Natural Ligands of Farnesyl Transferase Using Molecular Docking
inferred← citeshttps://doi.org/10.1021/jm030364copenalex-snapshot
Comparative Molecular Active Site Analysis (CoMASA). 1. An Approach to Rapid Evaluation of 3D QSAR
inferred← citeshttps://doi.org/10.1021/jm030767copenalex-snapshot
Determination of Conformer-Specific Partition Coefficients in Octanol/Water Systems
inferred← citeshttps://doi.org/10.1021/jm040823popenalex-snapshot
Solvent Constraints on the Property Space of Acetylcholine. I. Isotropic Solvents
inferred← citeshttps://doi.org/10.1021/jm040895gopenalex-snapshot
SAR and 3D-QSAR Studies on Thiadiazolidinone Derivatives: Exploration of Structural Requirements for Glycogen Synthase Kinase 3 Inhibitors
inferred← citeshttps://doi.org/10.1021/jm0408969openalex-snapshot
Range and Sensitivity as Descriptors of Molecular Property Spaces in Dynamic QSAR Analyses
inferred← citeshttps://doi.org/10.1021/jm048980bopenalex-snapshot
Calculating Virtual log Pin the Alkane/Water System (log PNalk) and Its Derived Parameters Δlog PNoct-alkand log DpHalk
inferred← citeshttps://doi.org/10.1021/jm049524qopenalex-snapshot
A New Method for Estimating the Importance of Hydrophobic Groups in the Binding Site of a Protein
inferred← citeshttps://doi.org/10.1021/jm0580306openalex-snapshot
Solvent Constraints on the Property Space of Acetylcholine. 2. Ordered Media
inferred← citeshttps://doi.org/10.1021/jm060183lopenalex-snapshot
Structural Insights into Monoamine Oxidase Inhibitory Potency and Selectivity of 7-Substituted Coumarins from Ligand- and Target-Based Approaches
inferred← citeshttps://doi.org/10.1021/jm060441eopenalex-snapshot
Impact of Species-Dependent Differences on Screening, Design, and Development of MAO B Inhibitors
inferred← citeshttps://doi.org/10.1021/jm0611105openalex-snapshot
In Silico and In Vitro Filters for the Fast Estimation of Skin Permeation and Distribution of New Chemical Entities
inferred← citeshttps://doi.org/10.1021/jm070728ropenalex-snapshot
Synthesis and Monoamine Oxidase Inhibitory Activity of New Pyridazine-, Pyrimidine- and 1,2,4-Triazine-Containing Tricyclic Derivatives
inferred← citeshttps://doi.org/10.1021/jm1003683openalex-snapshot
Molecular Switch Controlling the Binding of Anionic Bile Acid Conjugates to Human Apical Sodium-Dependent Bile Acid Transporter
inferred← citeshttps://doi.org/10.1021/jm950410bopenalex-snapshot
Binding of Arylpiperazines, (Aryloxy)propanolamines, and Tetrahydropyridylindoles to the 5-HT1A Receptor: Contribution of the Molecular Lipophilicity Potential to Three-Dimensional Quantitative Structure−Affinity Relationship Models
inferred← citeshttps://doi.org/10.1021/jm9704311openalex-snapshot
Molecular Properties and Pharmacokinetic Behavior of Cetirizine, a Zwitterionic H1-Receptor Antagonist
inferred← citeshttps://doi.org/10.1021/jm980026popenalex-snapshot
Pharmacophoric Search and 3D-QSAR Comparative Molecular Field Analysis Studies on Agonists of Melatonin Sheep Receptors
inferred← citeshttps://doi.org/10.1021/jm981005yopenalex-snapshot
Inhibition of Monoamine Oxidase-B by Condensed Pyridazines and Pyrimidines: Effects of Lipophilicity and Structure−Activity Relationships
inferred← citeshttps://doi.org/10.1021/jm9810093openalex-snapshot
Melatonin Receptor Ligands: Synthesis of New Melatonin Derivatives and Comprehensive Comparative Molecular Field Analysis (CoMFA) Study
inferred← citeshttps://doi.org/10.1021/jm981062ropenalex-snapshot
Three-Dimensional Quantitative Structure−Activity Relationship Analyses Using Comparative Molecular Field Analysis and Comparative Molecular Similarity Indices Analysis To Elucidate Selectivity Differences of Inhibitors Binding to Trypsin, Thrombin, and Factor Xa
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