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Novel Methods for the Prediction of logP, pKa, and logD
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Calculation of partition coefficients by the charge density method
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Substituent Constants for Correlation Analysis in Chemistry and Biology.
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Comparative Evaluation of the Predictive Power of Calculation Procedures for Molecular Lipophilicity
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On the Reliability of Calculated Log P‐values: Rekker, Hansch/Leo and Suzuki Approach
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pK a Prediction for Organic Acids and Bases
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Estimating the pKa of phenols, carboxylic acids and alcohols from semi-empirical quantum chemical methods
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SIMCA: A Method for Analyzing Chemical Data in Terms of Similarity and Analogy
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Estimating Lipophilicity Using the GB/SA Continuum Solvation Model: A Direct Method for Computing Partition Coefficients
inferredcites →https://doi.org/10.1021/ci980042vopenalex-snapshot
Toward a Principled Methodology for Neural Network Design and Performance Evaluation in QSAR. Application to the Prediction of LogP
inferredcites →https://doi.org/10.1021/ci990131nopenalex-snapshot
QM/NN QSPR Models with Error Estimation: Vapor Pressure and LogP
inferredcites →https://doi.org/10.1021/ci9902752openalex-snapshot
Universal Model Based on the Mobile Order and Disorder Theory for Predicting Lipophilicity and Partition Coefficients in All Mutually Immiscible Two-Phase Liquid Systems
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Prediction of Physicochemical Parameters by Atomic Contributions
inferredcites →https://doi.org/10.1021/ci990427topenalex-snapshot
Estimation of Molecular Linear Free Energy Relationship Descriptors by a Group Contribution Approach. 2. Prediction of Partition Coefficients
inferredcites →https://doi.org/10.1021/cr60274a001openalex-snapshot
Partition coefficients and their uses
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Ab Initio Calculations of Absolute pKaValues in Aqueous Solution I. Carboxylic Acids
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Simplified methods for pKa and acid pH‐dependent stability estimation in proteins: Removing dielectric and counterion boundaries
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Octanol-Water Partition: Searching for Predictive Models
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inferred← citeshttps://doi.org/10.1177/1087057114523317openalex-snapshot
Virtual Screening of Some Active Human Macrophage Migration Inhibitory Factor Antagonists
inferred← citeshttps://doi.org/10.1186/1471-2105-11-362openalex-snapshot
Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse
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Cytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiers
inferred← citeshttps://doi.org/10.1186/s13065-017-0290-4openalex-snapshot
RD-Metabolizer: an integrated and reaction types extensive approach to predict metabolic sites and metabolites of drug-like molecules
inferred← citeshttps://doi.org/10.1371/journal.pone.0169910openalex-snapshot
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inferred← citeshttps://doi.org/10.16966/2470-1009.146openalex-snapshot
Fundamental Methods in Drug Permeability, pKa, LogP and LogDx Determination
inferred← citeshttps://doi.org/10.17344/acsi.2016.2962openalex-snapshot
Modelling the Correlation Between Molecular Electrostatic Potential and pKa on Sets of Carboxylic Acids, Phenols and Anilines
inferred← citeshttps://doi.org/10.17863/cam.16274openalex-snapshot
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inferred← citeshttps://doi.org/10.2174/092986712800167356openalex-snapshot
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inferred← citeshttps://doi.org/10.2174/156720506777632844openalex-snapshot
De Novo and Molecular Target-Independent Discovery of Orally Bioavailable Lead Compounds for Neurological Disorders
inferred← citeshttps://doi.org/10.2174/9781608057450113010005openalex-snapshot
Building a Chemical Space Based on Fragment Descriptors
inferred← citeshttps://doi.org/10.2478/s11532-010-0023-1openalex-snapshot
The thermodynamic dissociation constants of methotrexate by the nonlinear regression and factor analysis of multiwavelength spectrophotometric pH-titration data
inferred← citeshttps://doi.org/10.3389/fbioe.2025.1679920openalex-snapshot
Antibiotics release by hybrid bone scaffold: relationship between kinetic profiles and scaffold intrinsic features
inferred← citeshttps://doi.org/10.3389/fimmu.2026.1700347openalex-snapshot
Identification and validation of γ-Linolenic acid as a natural FABP5 inhibitor in hepatocellular carcinoma through deep learning and experimental approaches
inferred← citeshttps://doi.org/10.3389/fphar.2022.833099openalex-snapshot
Introduction to the BioChemical Library (BCL): An Application-Based Open-Source Toolkit for Integrated Cheminformatics and Machine Learning in Computer-Aided Drug Discovery
inferred← citeshttps://doi.org/10.3389/fphar.2023.1308400openalex-snapshot
Efficacies and ADME properties of redox active methylene blue and phenoxazine analogues for use in new antimalarial triple drug combinations with amino-artemisinins
inferred← citeshttps://doi.org/10.3390/ijms17030388openalex-snapshot
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inferred← citeshttps://doi.org/10.3390/molecules21020185openalex-snapshot
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inferred← citeshttps://doi.org/10.3390/molecules25184121openalex-snapshot
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inferred← citeshttps://doi.org/10.3390/molecules25235561openalex-snapshot
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inferred← citeshttps://doi.org/10.3390/molecules26041048openalex-snapshot
Enhancing Carbon Acid pKa Prediction by Augmentation of Sparse Experimental Datasets with Accurate AIBL (QM) Derived Values
inferred← citeshttps://doi.org/10.3390/molecules27092816openalex-snapshot
1-Hydroxy-2(1H)-pyridinone-Based Chelators with Potential Catechol O-Methyl Transferase Inhibition and Neurorescue Dual Action against Parkinson’s Disease
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inferred← citeshttps://doi.org/10.4155/fmc.11.11openalex-snapshot
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inferred← citeshttps://doi.org/10.70675/50158fa9z2b5fz48cfzb16cz4f95b63cb87fopenalex-snapshot
Property-enriched fragment descriptors for adaptive QSAR
inferred← citeshttps://doi.org/10.70675/e574e1b7zd8c7z44a7z97b3zc3535d29fb43openalex-snapshot
Computational approaches to assess the binding properties of ligands : the case of the NMDA receptor
inferred← citeshttps://doi.org/10.7939/r3g44hw2xopenalex-snapshot
Learning to predict the sites of metabolism and metabolic endpoints
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