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ADME Evaluation in Drug Discovery. 2. Prediction of Partition Coefficient by Atom-Additive Approach Based on Atom-Weighted Solvent Accessible Surface Areas

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Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<490::aid-jcc1>3.0.co;2-popenalex-snapshot

Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94

inferredcites →https://doi.org/10.1002/(sici)1097-0282(199603)38:3<305::aid-bip4>3.0.co;2-yopenalex-snapshot

Reduced surface: An efficient way to compute molecular surfaces

inferredcites →https://doi.org/10.1002/9783527614998openalex-snapshot

Lipophilicity in drug action and toxicology

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.540090111openalex-snapshot

Atomic physicochemical parameters for three dimensional structure directed quantitative structure‐activity relationships III: Modeling hydrophobic interactions

inferredcites →https://doi.org/10.1002/jps.2600690938openalex-snapshot

Substituent Constants for Correlation Analysis in Chemistry and Biology.

inferredcites →https://doi.org/10.1002/jps.2600840120openalex-snapshot

Atom/Fragment Contribution Method for Estimating Octanol–Water Partition Coefficients

inferredcites →https://doi.org/10.1002/qsar.19940130107openalex-snapshot

SmilogP: A Program for a Fast Evaluation of Theoretical Log P from the Smiles Code of a Molecule

inferredcites →https://doi.org/10.1002/qsar.19960150506openalex-snapshot

Calculation Procedures for Molecular Lipophilicity: a Comparative Study

inferredcites →https://doi.org/10.1007/bf00119860openalex-snapshot

Molecular Lipophilicity Potential, a tool in 3D QSAR: Method and applications

inferredcites →https://doi.org/10.1007/bf00124348openalex-snapshot

The effect of physical organic properties on hydrophobic fields

inferredcites →https://doi.org/10.1007/bf00125317openalex-snapshot

Automatic log P estimation based on combined additive modeling methods

inferredcites →https://doi.org/10.1007/bf00135313openalex-snapshot

HINT: A new method of empirical hydrophobic field calculation for CoMFA

inferredcites →https://doi.org/10.1007/s00894-002-0101-1openalex-snapshot

ADME evaluation in drug discovery

inferredcites →https://doi.org/10.1007/s00894-004-0214-9openalex-snapshot

An extended aqueous solvation model based on atom-weighted solvent accessible surface areas: SAWSA v2.0 model

inferredcites →https://doi.org/10.1016/s0009-2614(00)01182-9openalex-snapshot

Absolute partition coefficients for organic solutes by using Monte Carlo simulations in chloroform/water system

inferredcites →https://doi.org/10.1016/s0263-7855(98)80001-5openalex-snapshot

3D molecular lipophilicity potential profiles: a new tool in molecular modeling

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/ci00053a005openalex-snapshot

Atomic physicochemical parameters for three-dimensional-structure-directed quantitative structure-activity relationships. 2. Modeling dispersive and hydrophobic interactions

inferredcites →https://doi.org/10.1021/ci960028nopenalex-snapshot

Assessment of n-Octanol/Water Partition Coefficient: When Is the Assessment Reliable?

inferredcites →https://doi.org/10.1021/ci960169popenalex-snapshot

A New Atom-Additive Method for Calculating Partition Coefficients

inferredcites →https://doi.org/10.1021/ci990307lopenalex-snapshot

Prediction of Physicochemical Parameters by Atomic Contributions

inferredcites →https://doi.org/10.1021/cr60274a001openalex-snapshot

Partition coefficients and their uses

inferredcites →https://doi.org/10.1021/ja00124a015openalex-snapshot

Investigation of Structure, Dynamics, and Solvation in 1-Octanol and Its Water-Saturated Solution: Molecular Dynamics and Free-Energy Perturbation Studies

inferredcites →https://doi.org/10.1021/ja01077a028openalex-snapshot

A New Substituent Constant, π, Derived from Partition Coefficients

inferredcites →https://doi.org/10.1021/jm00227a001openalex-snapshot

Application of SCAP to drug design. 1. Prediction of octanol-water partition coefficients using solvent-dependent conformational analyses

inferredcites →https://doi.org/10.1021/jm00227a002openalex-snapshot

Molecular connectivity. 6. Examination of the parabolic relationship between molecular connectivity and biological activity

inferredcites →https://doi.org/10.1021/jp025595uopenalex-snapshot

Empirical Aqueous Solvation Models Based on Accessible Surface Areas with Implicit Electrostatics

inferredcites →https://doi.org/10.1021/jp972440ropenalex-snapshot

Calculation of Chloroform/Water Partition Coefficients for the N-Methylated Nucleic Acid Bases

inferredcites →https://doi.org/10.3866/pku.whxb20021119openalex-snapshot

Aqueous Solvation Models Based on Accessible Surface Area Calculations

inferredcites →https://doi.org/10.4324/9781003334798-34openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/9781119681397.ch12openalex-snapshot

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inferred← citeshttps://doi.org/10.1002/9783527628766.biblioopenalex-snapshot

Bibliography

inferred← citeshttps://doi.org/10.1002/cem.891openalex-snapshot

Optimal QSAR analysis of the carcinogenic activity of drugs by correlation ranking and genetic algorithm‐based PCR

inferred← citeshttps://doi.org/10.1002/chin.200336190openalex-snapshot

ADME Evaluation in Drug Discovery. Part 2. Prediction of Partition Coefficient by Atom‐Additive Approach Based on Atom‐Weighted Solvent Accessible Surface Areas.

inferred← citeshttps://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

inferred← citeshttps://doi.org/10.1002/jcc.23818openalex-snapshot

The development of an artificial organic networks toolkit for LabVIEW

inferred← citeshttps://doi.org/10.1002/prot.20198openalex-snapshot

Estimating protein–ligand binding free energy: Atomic solvation parameters for partition coefficient and solvation free energy calculation

inferred← citeshttps://doi.org/10.1007/s10822-016-9928-xopenalex-snapshot

Extended solvent-contact model approach to blind SAMPL5 prediction challenge for the distribution coefficients of drug-like molecules

inferred← citeshttps://doi.org/10.1007/s11356-013-1504-5openalex-snapshot

An integrated approach to model the biomagnification of organic pollutants in aquatic food webs of the Yangtze Three Gorges Reservoir ecosystem using adapted pollution scenarios

inferred← citeshttps://doi.org/10.1007/s11696-026-04795-5openalex-snapshot

Multivariate analysis about the influence of solubility and partition molecular descriptors on LogKoc for substituted diphenyl ethers

inferred← citeshttps://doi.org/10.1007/s13721-026-00807-2openalex-snapshot

Exploring the molecular mechanisms of mushroom-mediated antihyperlipidemic effects using advanced profiling and computational approaches

inferred← citeshttps://doi.org/10.1016/b0-08-045044-x/00146-2openalex-snapshot

In Silico Models to Predict Brain Uptake

inferred← citeshttps://doi.org/10.1016/j.arabjc.2022.104440openalex-snapshot

New coumarin derivative with potential antioxidant activity: Synthesis, DNA binding and in silico studies (Docking, MD, ADMET)

inferred← citeshttps://doi.org/10.1016/j.bmc.2013.07.008openalex-snapshot

Development of a pharmacophore model for the catecholamine release-inhibitory peptide catestatin: Virtual screening and functional testing identify novel small molecule therapeutics of hypertension

inferred← citeshttps://doi.org/10.1016/j.bmcl.2014.11.065openalex-snapshot

Synthesis and quantitative structure–activity relationship (QSAR) analysis of some novel oxadiazolo[3,4-d]pyrimidine nucleosides derivatives as antiviral agents

inferred← citeshttps://doi.org/10.1016/j.cclet.2014.05.046openalex-snapshot

QAAR exploration on pesticides with high solubility: An investigation on sulfonylurea herbicide dimers formed through π–π stacking interactions

inferred← citeshttps://doi.org/10.1016/j.chemolab.2004.09.005openalex-snapshot

Correlation ranking procedure for factor selection in PC-ANN modeling and application to ADMETox evaluation

inferred← citeshttps://doi.org/10.1016/j.chempr.2018.08.003openalex-snapshot

A Massively Parallel Selection of Small Molecule-RNA Motif Binding Partners Informs Design of an Antiviral from Sequence

inferred← citeshttps://doi.org/10.1016/j.csbj.2022.09.035openalex-snapshot

Discovery of compounds with viscosity-reducing effects on biopharmaceutical formulations with monoclonal antibodies

inferred← citeshttps://doi.org/10.1016/j.envpol.2017.01.062openalex-snapshot

Model-predicted occurrence of multiple pharmaceuticals in Swedish surface waters and their flushing to the Baltic Sea

inferred← citeshttps://doi.org/10.1016/j.ijpharm.2025.126110openalex-snapshot

Unlocking the resorption potential of cannabidiolic acid: A comprehensive in vitro and in vivo bioavailability study

inferred← citeshttps://doi.org/10.1016/j.inoche.2026.116787openalex-snapshot

Synthesis and cytotoxic activity of S-alkylated Isothiosemicarbazone Ni(II) complexes with methyl-substituted pyridine co-ligands: Experimental and computational insights

inferred← citeshttps://doi.org/10.1016/j.jmgm.2011.11.003openalex-snapshot

Results of molecular docking as descriptors to predict human serum albumin binding affinity

inferred← citeshttps://doi.org/10.1016/j.jmgm.2015.06.004openalex-snapshot

Computational prediction of octanol–water partition coefficient based on the extended solvent-contact model

inferred← citeshttps://doi.org/10.1016/j.jpba.2018.05.021openalex-snapshot

A new descriptor via bio-mimetic chromatography and modeling for the blood brain barrier (Part II)

inferred← citeshttps://doi.org/10.1016/j.jtbi.2014.01.033openalex-snapshot

Markov mean properties for cell death-related protein classification

inferred← citeshttps://doi.org/10.1016/j.lddd.2026.100378openalex-snapshot

Evolution-based fragment growth protocol for design of potent RsmD inhibitors in mycobacterium tuberculosis

inferred← citeshttps://doi.org/10.1021/acs.chemrev.5b00215openalex-snapshot

A General Guidebook for the Theoretical Prediction of Physicochemical Properties of Chemicals for Regulatory Purposes

inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00318openalex-snapshot

Predicting Small Molecule Transfer Free Energies by Combining Molecular Dynamics Simulations and Deep Learning

inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00537openalex-snapshot

Weighted Averaging Scheme and Local Atomic Descriptor for pKa Prediction Based on Density Functional Theory

inferred← citeshttps://doi.org/10.1021/ci034134iopenalex-snapshot

ADME Evaluation in Drug Discovery. 3. Modeling Blood-Brain Barrier Partitioning Using Simple Molecular Descriptors

inferred← citeshttps://doi.org/10.1021/ci034184nopenalex-snapshot

ADME Evaluation in Drug Discovery. 4. Prediction of Aqueous Solubility Based on Atom Contribution Approach

inferred← citeshttps://doi.org/10.1021/ci049884mopenalex-snapshot

ADME Evaluation in Drug Discovery. 5. Correlation of Caco-2 Permeation with Simple Molecular Properties

inferred← citeshttps://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

inferred← citeshttps://doi.org/10.1021/mp300023xopenalex-snapshot

ADMET Evaluation in Drug Discovery. 12. Development of Binary Classification Models for Prediction of hERG Potassium Channel Blockage

inferred← citeshttps://doi.org/10.1021/mp800102copenalex-snapshot

Alignment-Free Prediction of a Drug−Target Complex Network Based on Parameters of Drug Connectivity and Protein Sequence of Receptors

inferred← citeshttps://doi.org/10.1039/c3mb70489kopenalex-snapshot

Improving enzyme regulatory protein classification by means of SVM-RFE feature selection

inferred← citeshttps://doi.org/10.1080/07391102.2020.1852118openalex-snapshot

In silicomodeling studies ofN9-substituted harmine derivatives as potential anticancer agents: combination of ligand-based and structure-based approaches

inferred← citeshttps://doi.org/10.1109/bmei.2010.5639708openalex-snapshot

Homology modeling of the three-dimensional structure of bovine serum albumin

inferred← citeshttps://doi.org/10.1111/j.1747-0285.2009.00840.xopenalex-snapshot

In Silico Log P Prediction for a Large Data Set with Support Vector Machines, Radial Basis Neural Networks and Multiple Linear Regression

inferred← citeshttps://doi.org/10.2174/1389203715666140327114232openalex-snapshot

A Review of Methods Available to Estimate Solvent-Accessible Surface Areas of Soluble Proteins in the Folded and Unfolded States

inferred← citeshttps://doi.org/10.2174/1574893610666151008012438openalex-snapshot

Graph-Based Processing of Macromolecular Information

inferred← citeshttps://doi.org/10.3390/liquids4010011openalex-snapshot

Calculation of the Three Partition Coefficients logPow, logKoa and logKaw of Organic Molecules at Standard Conditions at Once by Means of a Generally Applicable Group-Additivity Method

inferred← citeshttps://doi.org/10.3390/molecules201018279openalex-snapshot

A Generally Applicable Computer Algorithm Based on the Group Additivity Method for the Calculation of Seven Molecular Descriptors: Heat of Combustion, LogPO/W, LogS, Refractivity, Polarizability, Toxicity and LogBB of Organic Compounds; Scope and Limits of Applicability

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