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A Surface-Integral Model for LogPOW
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1096-987x(19970130)18:2<182::aid-jcc4>3.0.co;2-ropenalex-snapshot
QSPR analysis of HPLC column capacity factors for a set of high-energy materials using electronic van der waals surface property descriptors computed by transferable atom equivalent method
inferredcites →https://doi.org/10.1002/9783527614998openalex-snapshot
Lipophilicity in drug action and toxicology
inferredcites →https://doi.org/10.1002/cmdc.200700221openalex-snapshot
A Composite Model for hERG Blockade
inferredcites →https://doi.org/10.1002/cmdc.200700319openalex-snapshot
Towards an Integrated Description of Hydrogen Bonding and Dehydration: Decreasing False Positives in Virtual Screening with the HYDE Scoring Function
inferredcites →https://doi.org/10.1002/jcc.540070419openalex-snapshot
Atomic Physicochemical Parameters for Three‐Dimensional Structure‐Directed Quantitative Structure‐Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity
inferredcites →https://doi.org/10.1002/jcc.540140212openalex-snapshot
Fast generation of molecular surfaces from 3D data fields with an enhanced “marching cube” algorithm
inferredcites →https://doi.org/10.1002/jps.20168openalex-snapshot
Analyses of the partition coefficient, log P, using ab initio MO parameter and accessible surface area of solute molecules
inferredcites →https://doi.org/10.1002/jps.21494openalex-snapshot
Calculation of Molecular Lipophilicity: State-of-the-Art and Comparison of LogP Methods on more than 96,000 Compounds
inferredcites →https://doi.org/10.1002/jps.2600760902openalex-snapshot
Hydrophobicity and Central Nervous System Agents: On the Principle of Minimal Hydrophobicity in Drug Design
inferredcites →https://doi.org/10.1002/qsar.19890080104openalex-snapshot
Model Solvent Systems for QSAR Part I. Propylene Glycol Dipelargonate (PGDP). A new Standard Solvent for use in Partition Coefficient Determination
inferredcites →https://doi.org/10.1002/qua.560400727openalex-snapshot
Empirical methods for computing molecular partition coefficients. I. Upon the need to model the specific hydration of polar groups in fragment-based approaches
inferredcites →https://doi.org/10.1002/qua.560440210openalex-snapshot
Empirical methods for computing molecular partition coefficients: II. Inclusion of conformational flexibility within fragment–based approaches
inferredcites →https://doi.org/10.1007/s00894-003-0156-7openalex-snapshot
AM1* parameters for phosphorus, sulfur and chlorine
inferredcites →https://doi.org/10.1007/s00894-007-0233-4openalex-snapshot
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
inferredcites →https://doi.org/10.1007/s00894-008-0280-5openalex-snapshot
σ-hole bonding between like atoms; a fallacy of atomic charges
inferredcites →https://doi.org/10.1007/s008940050027openalex-snapshot
Prediction of the n-Octanol/Water Partition Coefficient, logP, Using a Combination of Semiempirical MO-Calculations and a Neural Network
inferredcites →https://doi.org/10.1007/s0089490050141openalex-snapshot
Encyclopedia of Computational Chemistry
inferredcites →https://doi.org/10.1007/s10822-007-9160-9openalex-snapshot
Estimating the domain of applicability for machine learning QSAR models: a study on aqueous solubility of drug discovery molecules
inferredcites →https://doi.org/10.1016/0731-7085(96)01773-6openalex-snapshot
Interlaboratory study of log {ce:inline-formula}P{/ce:inline-formula} determination by shake-flask and potentiometric methods
inferredcites →https://doi.org/10.1016/j.chroma.2003.10.084openalex-snapshot
Application of high-performance liquid chromatography based measurements of lipophilicity to model biological distribution
inferredcites →https://doi.org/10.1016/s0026-895x(25)08945-xopenalex-snapshot
In vitro and in vivo receptor binding and effects on monoamine turnover in rat brain regions of the novel antipsychotics risperidone and ocaperidone.
inferredcites →https://doi.org/10.1016/s0169-409x(96)00423-1openalex-snapshot
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
inferredcites →https://doi.org/10.1016/s0223-5234(97)82764-xopenalex-snapshot
Octanol-water partition coefficients: Fundamentals and physical chemistry
inferredcites →https://doi.org/10.1021/ci00020a009openalex-snapshot
Computer Automated log P Calculations Based on an Extended Group Contribution Approach
inferredcites →https://doi.org/10.1021/ci00022a013openalex-snapshot
Empirical Method for the Quantification and Localization of Molecular Hydrophobicity
inferredcites →https://doi.org/10.1021/ci0004614openalex-snapshot
A Quantum Mechanical/Neural Net Model for Boiling Points with Error Estimation
inferredcites →https://doi.org/10.1021/ci010368vopenalex-snapshot
Prediction ofn-Octanol/Water Partition Coefficients from PHYSPROP Database Using Artificial Neural Networks and E-State Indices
inferredcites →https://doi.org/10.1021/ci025576hopenalex-snapshot
Parametrization Strategy for the MolFESD Concept: Quantitative Surface Representation of Local Hydrophobicity
inferredcites →https://doi.org/10.1021/ci034215eopenalex-snapshot
New Molecular Descriptors Based on Local Properties at the Molecular Surface and a Boiling-Point Model Derived from Them
inferredcites →https://doi.org/10.1021/ci050025nopenalex-snapshot
Surface-Integral QSPR Models: Local Energy Properties
inferredcites →https://doi.org/10.1021/ci700307popenalex-snapshot
Why Are Some Properties More Difficult To Predict than Others? A Study of QSPR Models of Solubility, Melting Point, and Log P
inferredcites →https://doi.org/10.1021/ci700372sopenalex-snapshot
Using Molecular Fingerprint as Descriptors in the QSPR Study of Lipophilicity
inferredcites →https://doi.org/10.1021/ci800318qopenalex-snapshot
Sharpening the Toolbox of Computational Chemistry: A New Approximation of CriticalF-Values for Multiple Linear Regression
inferredcites →https://doi.org/10.1021/cr60274a001openalex-snapshot
Partition coefficients and their uses
inferredcites →https://doi.org/10.1021/ja00073a036openalex-snapshot
A numerical self-consistent reaction field (SCRF) model for ground and excited states in NDDO-based methods
inferredcites →https://doi.org/10.1021/ja00299a024openalex-snapshot
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
inferredcites →https://doi.org/10.1021/je970112eopenalex-snapshot
Partition Coefficients for Environmentally Important, Multifunctional Organic Compounds in Hexane + Water
inferredcites →https://doi.org/10.1021/jm0000822openalex-snapshot
ElogP oct : A Tool for Lipophilicity Determination in Drug Discovery
inferredcites →https://doi.org/10.1021/jm000407eopenalex-snapshot
Property-Based Design: Optimization of Drug Absorption and Pharmacokinetics
inferredcites →https://doi.org/10.1021/jm00243a001openalex-snapshot
Calculation of hydrophobic constant (log P) from .pi. and f constants
inferredcites →https://doi.org/10.1021/jm701122qopenalex-snapshot
Generation of a Set of Simple, Interpretable ADMET Rules of Thumb
inferredcites →https://doi.org/10.1021/jp0764384openalex-snapshot
Treating Entropy and Conformational Changes in Implicit Solvent Simulations of Small Molecules
inferredcites →https://doi.org/10.1021/js970218sopenalex-snapshot
Membrane Transport of Drugs in Different Regions of the Intestinal Tract of the Rat
inferredcites →https://doi.org/10.1021/js980266sopenalex-snapshot
Prediction of partition coefficient based on atom‐type electrotopological state indices
inferredcites →https://doi.org/10.1021/mp0700209openalex-snapshot
The Rule of Five Revisited: Applying Log D in Place of Log P in Drug-Likeness Filters
inferredcites →https://doi.org/10.1023/a:1008715521862openalex-snapshot
Estimating log P with atom/fragments and water solubility with log P
inferredcites →https://doi.org/10.1023/a:1012284411691openalex-snapshot
Simultaneous prediction of aqueous solubility and octanol/water partition coefficient based on descriptors derived from molecular structure
inferredcites →https://doi.org/10.1023/a:1025334310107openalex-snapshot
New developments in PEST shape/property hybrid descriptors
inferredcites →https://doi.org/10.1039/a604687hopenalex-snapshot
Prediction of water–octanol partition coefficients using theoretical descriptors derived from the molecular surface area and the electrostatic potential
inferredcites →https://doi.org/10.1039/f19888401911openalex-snapshot
A general calculation of molecular solvation energies
inferredcites →https://doi.org/10.1063/1.555833openalex-snapshot
Octanol-Water Partition Coefficients of Simple Organic Compounds
inferredcites →https://doi.org/10.1109/mcas.2006.1688199openalex-snapshot
Ensemble based systems in decision making
inferredcites →https://doi.org/10.1289/ehp.8561203openalex-snapshot
Partitioning and Lipophilicity in Quantitative Structure-Activity Relationships
inferredcites →https://doi.org/10.1517/17425225.3.5.635openalex-snapshot
In silicoprediction of ADMET properties: how far have we come?
inferredcites →https://doi.org/10.2174/1389557053402765openalex-snapshot
Recent Methodologies for the Estimation of N-Octanol / Water Partition Coefficients and their Use in the Prediction of Membrane Transport Properties of Drugs
inferredcites →https://doi.org/10.2307/1909651openalex-snapshot
Mathematical Methods for Digital Computers
inferredcites →https://doi.org/10.5860/choice.39-3979openalex-snapshot
The physical properties database (PHYSPROP)
inferredcites →https://doi.org/10.5860/choice.45-4386openalex-snapshot
Computational toxicology: risk assessment for pharmaceutical and environmental chemicals
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/9783527645121.ch10openalex-snapshot
New Types of Descriptors and Models in QSAR/QSPR
inferred← citeshttps://doi.org/10.1002/wcms.1735openalex-snapshot
Unveiling Drug Discovery Insights Through Molecular Electrostatic Potential Analysis
inferred← citeshttps://doi.org/10.1007/978-981-16-5180-9_17openalex-snapshot
Quantitative Structure-Property Relationship (QSPR) Modeling Applications in Formulation Development
inferred← citeshttps://doi.org/10.1007/s00894-009-0607-xopenalex-snapshot
The local electron affinity for non-minimal basis sets
inferred← citeshttps://doi.org/10.1007/s00894-014-2322-5openalex-snapshot
Industrial applications of in silico ADMET
inferred← citeshttps://doi.org/10.1007/s10822-010-9342-8openalex-snapshot
Tautomers and reference 3D-structures: the orphans of in silico drug design
inferred← citeshttps://doi.org/10.1007/s10822-011-9478-1openalex-snapshot
Qualitative prediction of blood–brain barrier permeability on a large and refined dataset
inferred← citeshttps://doi.org/10.1007/s10822-022-00450-9openalex-snapshot
Comparison of logP and logD correction models trained with public and proprietary data sets
inferred← citeshttps://doi.org/10.1016/j.bmc.2012.04.020openalex-snapshot
Development of in silico filters to predict activation of the pregnane X receptor (PXR) by structurally diverse drug-like molecules
inferred← citeshttps://doi.org/10.1016/j.comptc.2013.11.021openalex-snapshot
A software tool for visualization of molecular face (VMF) by improving marching cubes algorithm
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b10142openalex-snapshot
Local Electron Attachment Energy and Its Use for Predicting Nucleophilic Reactions and Halogen Bonding
inferred← citeshttps://doi.org/10.1021/ci200030hopenalex-snapshot
Three Descriptor Model Sets a High Standard for the CSAR-NRC HiQ Benchmark
inferred← citeshttps://doi.org/10.1021/ci200276vopenalex-snapshot
Conformation-Dependent QSPR Models: logPOW
inferred← citeshttps://doi.org/10.1021/ci900377eopenalex-snapshot
Insolubility Classification with Accurate Prediction Probabilities Using a MetaClassifier
inferred← citeshttps://doi.org/10.1088/1752-7155/10/1/017103openalex-snapshot
Prediction of blood:air and fat:air partition coefficients of volatile organic compounds for the interpretation of data in breath gas analysis
inferred← citeshttps://doi.org/10.4155/fmc.11.54openalex-snapshot
Chemodiversity and Molecular Plasticity: Recognition Processes as Explored by Property Spaces
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