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Prediction of Aqueous Solubility of a Diverse Set of Compounds Using Quantitative Structure−Property Relationships
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Outgoing claims: the papers this work cites, builds on, or argues with.
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IMPROVED METHOD FOR ESTIMATING WATER SOLUBILITY FROM OCTANOL/WATER PARTITION COEFFICIENT
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Molecular Connectivity in Structure–activity Analysis
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Development of an automatic estimation system for both the partition coefficient and aqueous solubility
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Highly discriminating distance-based topological index
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Success rates for new drugs entering clinical testing in the United States
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Group contribution methods to estimate water solubility of organic chemicals
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Aqueous solubility prediction of environmentally important chemicals from the mobile order thermodynamics
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1
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Traditional topological indexes vs electronic, geometrical, and combined molecular descriptors in QSAR/QSPR research
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Prediction of Aqueous Solubility of Organic Compounds
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Prediction of Aqueous Solubility of Heteroatom-Containing Organic Compounds from Molecular Structure
inferredcites →https://doi.org/10.1021/ci9501507openalex-snapshot
Prediction of Aqueous Solubility for a Diverse Set of Heteroatom-Containing Organic Compounds Using a Quantitative Structure−Property Relationship
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Correlation of the Aqueous Solubility of Hydrocarbons and Halogenated Hydrocarbons with Molecular Structure
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Aqueous Solubility Prediction of Drugs Based on Molecular Topology and Neural Network Modeling
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Property-Based Design: Optimization of Drug Absorption and Pharmacokinetics
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One-Dimensional Molecular Representations and Similarity Calculations: Methodology and Validation
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Linear free-energy relationship between partition coefficients and the aqueous solubility of organic liquids
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Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods
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Applied Biopharmaceutics and Pharmacokinetics
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Pharmaceutical innovation by the seven UK‐owned pharmaceutical companies (1964‐1985).
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A method for calculation of the aqueous solubility of organic compounds by using new fragment solubility constants.
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Poorly Soluble Marketed Drugs Display Solvation Limited Solubility
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Small Molecule that Reverses Dexamethasone Resistance in T-cell Acute Lymphoblastic Leukemia (T-ALL)
inferred← citeshttps://doi.org/10.1021/mp070030+openalex-snapshot
A Computational Model for the Prediction of Aqueous Solubility That Includes Crystal Packing, Intrinsic Solubility, and Ionization Effects
inferred← citeshttps://doi.org/10.1021/mp300234qopenalex-snapshot
In Silico Prediction of Aqueous Solubility: A Multimodel Protocol Based on Chemical Similarity
inferred← citeshttps://doi.org/10.1021/mp7000878openalex-snapshot
Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle
inferred← citeshttps://doi.org/10.1023/b:modi.0000047512.82293.75openalex-snapshot
New predictors for several ADME/Tox properties: Aqueous solubility, human oral absorption, and Ames genotoxicity using topological descriptors
inferred← citeshttps://doi.org/10.1038/s41597-024-03105-6openalex-snapshot
Will we ever be able to accurately predict solubility?
inferred← citeshttps://doi.org/10.1038/s41598-024-79697-1openalex-snapshot
Synthesis of potent vasodilating agents: in silico and in vitro evaluation of 6-(4-substitutedphenyl)-3-pyridazinone derivatives as potential hydralazine analogues
inferred← citeshttps://doi.org/10.1038/s44320-024-00019-8openalex-snapshot
AI-guided pipeline for protein–protein interaction drug discovery identifies a SARS-CoV-2 inhibitor
inferred← citeshttps://doi.org/10.1039/d4md00998copenalex-snapshot
Design, synthesis and characterization of novel pyridazin-3-one derivatives: in vitro vasorelaxant activity and in silico insights into eNOS modulation
inferred← citeshttps://doi.org/10.1039/d4ra01424copenalex-snapshot
Anticancer potential of novel symmetrical and asymmetrical dihydropyridines against breast cancer via EGFR inhibition: molecular design, synthesis, analysis and screening
inferred← citeshttps://doi.org/10.1039/d4ra06330aopenalex-snapshot
Novel PPAR-γ agonists as potential neuroprotective agents against Alzheimer's disease: rational design, synthesis , in silico evaluation, PPAR-γ binding assay and transactivation and expression studies
inferred← citeshttps://doi.org/10.1073/pnas.2505359122openalex-snapshot
Predicted molecules followed by experimental validation for protecting human neurons from oxidative stress–induced cytotoxicity
inferred← citeshttps://doi.org/10.1080/00319104.2022.2163635openalex-snapshot
Solubility and thermodynamics of celecoxib in N-methyl-2-pyrrolidone and (ethanol, 1-propanol) binary solvent mixtures at (293.15 to 313.15) K
inferred← citeshttps://doi.org/10.1080/07391102.2016.1255260openalex-snapshot
Designing, synthesis, and antimicrobial action of oxazoline and thiazoline derivatives of fatty acid esters
inferred← citeshttps://doi.org/10.1080/07391102.2016.1270856openalex-snapshot
Identification of dual kinase inhibitors of CK2 and GSK3β: combined qualitative and quantitative pharmacophore modeling approach
inferred← citeshttps://doi.org/10.1080/07391102.2017.1334596openalex-snapshot
In silico identification of potential drug compound against Peroxisome proliferator-activated receptor-gamma by virtual screening and toxicity studies for the treatment of Diabetic Nephropathy
inferred← citeshttps://doi.org/10.1080/07391102.2017.1373706openalex-snapshot
Identification of novel PPARα/γ dual agonists by virtual screening, ADMET prediction and molecular dynamics simulations
inferred← citeshttps://doi.org/10.1080/07391102.2019.1664333openalex-snapshot
Design, synthesis, biological evaluation and molecular dynamics studies of 4-thiazolinone derivatives as protein tyrosine phosphatase 1B (PTP1B) inhibitors
inferred← citeshttps://doi.org/10.1080/07391102.2019.1699862openalex-snapshot
Design potential selective inhibitors for human leukocyte common antigen-related (PTP-LAR) with fragment replace approach
inferred← citeshttps://doi.org/10.1080/07391102.2020.1726817openalex-snapshot
Design, synthesis, biological evaluation, common feature pharmacophore model and molecular dynamics simulation studies of ethyl 4-(phenoxymethyl)-2-phenylthiazole-5-carboxylate as Src homology-2 domain containing protein tyrosine phosphatase-2 (SHP2) inhibitors
inferred← citeshttps://doi.org/10.1080/07391102.2020.1731602openalex-snapshot
Discovery of small molecule inhibitors of chikungunya virus proteins (nsP2 and E1) using in silico approaches
inferred← citeshttps://doi.org/10.1080/07391102.2020.1774417openalex-snapshot
Homology modeling of human GABA-AT and devise some novel and potent inhibitors via computer-aided drug design techniques
inferred← citeshttps://doi.org/10.1080/07391102.2022.2104375openalex-snapshot
Molecular dynamics simulations reveal the inhibitory mechanism of Withanolide A against α-glucosidase and α-amylase
inferred← citeshttps://doi.org/10.1080/07391102.2023.2226744openalex-snapshot
Virtual high throughput screening of natural peptides against ErbB1 and ErbB2 to identify potential inhibitors for cancer chemotherapy
inferred← citeshttps://doi.org/10.1080/08927022.2013.854896openalex-snapshot
The derivatives of oseltamivir design passing through the important cleft of neuraminidase against influenza virus by de novo design
inferred← citeshttps://doi.org/10.1080/08927022.2015.1067808openalex-snapshot
New 1(2H)-phthalazinone derivatives as potent nonpeptidic HIV-1 protease inhibitors: molecular docking studies, molecular dynamics simulation, oral bioavailability and ADME prediction
inferred← citeshttps://doi.org/10.1080/10629360802083855openalex-snapshot
Prediction of drug solubility from molecular structure using a drug-like training set
inferred← citeshttps://doi.org/10.1089/adt.2017.804openalex-snapshot
Risk of Late-Onset Alzheimer's Disease by Plasma Cholesterol: Rational In Silico Drug Investigation of Pyrrole-Based HMG-CoA Reductase Inhibitors
inferred← citeshttps://doi.org/10.1089/adt.2018.853openalex-snapshot
Rational Druggability Investigation Toward Selection of Lead Molecules: Impact of the Commonly Used Spices on Inflammatory Diseases
inferred← citeshttps://doi.org/10.1093/bib/bbaa092openalex-snapshot
Different molecular enumeration influences in deep learning: an example using aqueous solubility
inferred← citeshttps://doi.org/10.1093/jac/dkr355openalex-snapshot
Characterization of 7-amino-4-methylcoumarin as an effective antitubercular agent: structure–activity relationships
inferred← citeshttps://doi.org/10.1093/mtomcs/mfab034openalex-snapshot
Selective cytotoxicity of cyclometalated gold(III) complexes on Caco-2 cells is mediated by G2/M cell cycle arrest
inferred← citeshttps://doi.org/10.1093/nar/gkaa763openalex-snapshot
CMNPD: a comprehensive marine natural products database towards facilitating drug discovery from the ocean
inferred← citeshttps://doi.org/10.1109/bibm.2014.6999184openalex-snapshot
Virtual screening, ADMET profiling, molecular docking and dynamics approaches to search for potent selective natural molecule based inhibitors against metallothionein-III to study Alzheimer's disease
inferred← citeshttps://doi.org/10.1109/i-smac52330.2021.9640774openalex-snapshot
Estimating Aqueous Solubility Directly From Molecular Structure Using Machine Learning Approach
inferred← citeshttps://doi.org/10.1111/cbdd.12621openalex-snapshot
Discovery of Novel Peptidomimetics as Irreversible CHIKV Ns P 2 Protease Inhibitors Using Quantum Mechanical‐Based Ligand Descriptors
inferred← citeshttps://doi.org/10.1111/epi.14479openalex-snapshot
Rescue therapies for seizure emergencies: New modes of administration
inferred← citeshttps://doi.org/10.1111/j.1742-7843.2005.pto960303.xopenalex-snapshot
In silico Predictions of Drug Solubility and Permeability: Two Rate‐limiting Barriers to Oral Drug Absorption
inferred← citeshttps://doi.org/10.1111/jvh.12214openalex-snapshot
2‐Amino‐ N ‐(2,6‐dichloropyridin‐3‐yl)acetamide derivatives as a novel class of HBV capsid assembly inhibitor
inferred← citeshttps://doi.org/10.1124/dmd.110.034918openalex-snapshot
Using Open Source Computational Tools for Predicting Human Metabolic Stability and Additional Absorption, Distribution, Metabolism, Excretion, and Toxicity Properties
inferred← citeshttps://doi.org/10.1128/aac.00106-13openalex-snapshot
Anthracene-Polyamine Conjugates Inhibit In Vitro Proliferation of Intraerythrocytic Plasmodium falciparum Parasites
inferred← citeshttps://doi.org/10.1155/2013/373516openalex-snapshot
2D-QSAR, Docking Studies, andIn SilicoADMET Prediction of Polyphenolic Acetates as Substrates for Protein Acetyltransferase Function of Glutamine Synthetase ofMycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1155/2019/1297484openalex-snapshot
Structure-Guided Approach to Identify Potential Inhibitors of Large Envelope Protein to Prevent Hepatitis B Virus Infection
inferred← citeshttps://doi.org/10.1159/000499529openalex-snapshot
A Prediction Model for the Intraocular Pharmacokinetics of Intravitreally Injected Drugs Based on Molecular Physicochemical Properties
inferred← citeshttps://doi.org/10.1186/1471-2105-12-s14-s4openalex-snapshot
Development, evaluation and application of 3D QSAR Pharmacophore model in the discovery of potential human renin inhibitors
inferred← citeshttps://doi.org/10.1186/s12944-015-0013-6openalex-snapshot
Bioactivity guided fractionation and hypolipidemic property of a novel HMG-CoA reductase inhibitor from Ficus virens Ait
inferred← citeshttps://doi.org/10.1186/s13065-019-0551-5openalex-snapshot
Docking predictions based Plasmodium falciparum phosphoethanolamine methyl transferase inhibitor identification and in-vitro antimalarial activity analysis
inferred← citeshttps://doi.org/10.1186/s13321-016-0119-5openalex-snapshot
11th German Conference on Chemoinformatics (GCC 2015)
inferred← citeshttps://doi.org/10.1186/s13321-026-01220-7openalex-snapshot
Prediction of intrinsic solubility for drug-like organic compounds using automated network optimizer (ANO) for physicochemical feature and hyperparameter optimization
inferred← citeshttps://doi.org/10.1186/s43094-024-00589-2openalex-snapshot
Design, synthesis and in-vitro anti-depressant activity evaluation of some 2-styrylbenzimidazole derivatives
inferred← citeshttps://doi.org/10.1208/aapsj080104openalex-snapshot
Recent progress in the computational prediction of aqueous solubility and absorption
inferred← citeshttps://doi.org/10.1246/bcsj.20100074openalex-snapshot
Prediction of Aqueous Solubility of Drug-Like Compounds by Using an Artificial Neural Network and Least-Squares Support Vector Machine
inferred← citeshttps://doi.org/10.1273/cbij.21.11openalex-snapshot
In Silico Discovery of Natural Products Against Dengue RNA-Dependent RNA Polymerase Drug Target
inferred← citeshttps://doi.org/10.1371/journal.pone.0082360openalex-snapshot
Pharmacophore Modeling and Virtual Screening for the Discovery of New type 4 cAMP Phosphodiesterase (PDE4) Inhibitors
inferred← citeshttps://doi.org/10.1371/journal.pone.0102696openalex-snapshot
Screening and Characterisation of Antimicrobial Properties of Semisynthetic Betulin Derivatives
inferred← citeshttps://doi.org/10.1371/journal.pone.0156156openalex-snapshot
Drug Targets for Cardiovascular-Safe Anti-Inflammatory: In Silico Rational Drug Studies
inferred← citeshttps://doi.org/10.1371/journal.pone.0166298openalex-snapshot
BioPPSy: An Open-Source Platform for QSAR/QSPR Analysis
inferred← citeshttps://doi.org/10.1371/journal.pone.0205175openalex-snapshot
Discovery of novel multidrug resistance protein 4 (MRP4) inhibitors as active agents reducing resistance to anticancer drug 6-Mercaptopurine (6-MP) by structure and ligand-based virtual screening
inferred← citeshttps://doi.org/10.1371/journal.pone.0214216openalex-snapshot
New lupeol esters as active substances in the treatment of skin damage
inferred← citeshttps://doi.org/10.1371/journal.pone.0221032openalex-snapshot
Computational and experimental elucidation of Plasmodium falciparum phosphoethanolamine methyltransferase inhibitors: Pivotal drug target
inferred← citeshttps://doi.org/10.1517/17425247.2013.783563openalex-snapshot
Impact of preformulation on drug development
inferred← citeshttps://doi.org/10.1517/17425255.1.4.613openalex-snapshot
Computational models to predict aqueous drug solubility, permeability and intestinal absorption
inferred← citeshttps://doi.org/10.1517/17425255.2.3.471openalex-snapshot
4SCan/vADME: intelligent library screening as a shortcut from hits to lead compounds
inferred← citeshttps://doi.org/10.1517/17460441.1.1.31openalex-snapshot
In silicoprediction of aqueous solubility
inferred← citeshttps://doi.org/10.18632/oncotarget.16595openalex-snapshot
Synthesis, bioactivity, 3D-QSAR studies of novel dibenzofuran derivatives as PTP-MEG2 inhibitors
inferred← citeshttps://doi.org/10.18632/oncotarget.16600openalex-snapshot
The design of novel inhibitors for treating cancer by targeting CDC25B through disruption of CDC25B-CDK2/Cyclin A interaction using computational approaches
inferred← citeshttps://doi.org/10.2147/bctt.s132074openalex-snapshot
Structure-based virtual screening and molecular docking for the identification of potential multi-targeted inhibitors against breast cancer
inferred← citeshttps://doi.org/10.2147/dddt.s72794openalex-snapshot
Glycyrrhetinic acid and E.resveratroloside act as potential plant derived compounds against dopamine receptor D3 for Parkinson’s disease: a pharmacoinformatics study
inferred← citeshttps://doi.org/10.2147/dddt.s75886openalex-snapshot
Pharmacoinformatics approach for investigation of alternative potential hepatitis C virus nonstructural protein 5B inhibitors
inferred← citeshttps://doi.org/10.2174/0115680266333084240918051716openalex-snapshot
Identification of Novel Tyrosinase Inhibitors with Nanomolar Potency Using Virtual Screening Approaches
inferred← citeshttps://doi.org/10.2174/0115734072326477240816115418openalex-snapshot
Antidiabetic Potentials of Catechin in Combination with Metformin: An In vitro and Molecular Docking Study
inferred← citeshttps://doi.org/10.2174/0115734099264451231003172217openalex-snapshot
In silico Exploration of a Novel ICMT Inhibitor with More Solubility than Cysmethynil against Membrane Localization of KRAS Mutant in Colorectal Cancer
inferred← citeshttps://doi.org/10.2174/1386207317666141121124139openalex-snapshot
Discovery of Novel NAMPT Inhibitors Based on Pharmacophore Modeling and Virtual Screening Techniques
inferred← citeshttps://doi.org/10.2174/1389557518666180727164417openalex-snapshot
Aqueous Drug Solubility: What Do We Measure, Calculate and QSPR Predict?
inferred← citeshttps://doi.org/10.2174/1568026614666140929115506openalex-snapshot
Revisiting De Novo Drug Design: Receptor Based Pharmacophore Screening
inferred← citeshttps://doi.org/10.2174/1568026620666200819152108openalex-snapshot
Insight into Mechanism of Action of Anticancer Benzazoles
inferred← citeshttps://doi.org/10.2174/1573406419666230713161434openalex-snapshot
In silico Evaluation of Ferulic Acid Based Multifunctional Conjugates as Potential Drug Candidates
inferred← citeshttps://doi.org/10.2174/1574893614666190226153553openalex-snapshot
A Comparative Study to Explore the Effect of Different Compounds in Immune Proteins of Human Beings Against Tuberculosis: An In-silico Approach
inferred← citeshttps://doi.org/10.2174/1874478810801030220openalex-snapshot
Solubility Prediction Methods for Drug/Drug Like Molecules
inferred← citeshttps://doi.org/10.2298/jsc090809022eopenalex-snapshot
The importance of the accuracy of the experimental data for the prediction of solubility
inferred← citeshttps://doi.org/10.2475/ajs.305.6-8.621openalex-snapshot
Computational chemistry applied to studies of organic contaminants in the environment: Examples based on benzo[a]pyrene
inferred← citeshttps://doi.org/10.33435/tcandtc.1717989openalex-snapshot
Harnessing the Antiviral Potential of Hypothetical Azo Curcumins: A Computational Docking Exploration Targeting the Main Protease of SARS-CoV-2
inferred← citeshttps://doi.org/10.3390/antibiotics12071167openalex-snapshot
Discovery of Novel Myristic Acid Derivatives as N-Myristoyltransferase Inhibitors: Design, Synthesis, Analysis, Computational Studies and Antifungal Activity
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