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Revisiting the General Solubility Equation: In Silico Prediction of Aqueous Solubility Incorporating the Effect of Topographical Polar Surface Area

https://doi.org/10.1021/ci200387c

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

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Estimation of the aqueous solubility I: Application to organic nonelectrolytes

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Computational approaches to determine drug solubility

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Prediction of aqueous solubility from SCRATCH

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Estimation of aqueous solubility of organic compounds by using the general solubility equation

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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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The emerging importance of predictive ADME simulation in drug discovery

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Predicting aqueous solubility from structure

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Quantitative structure–property relationships in pharmaceutical research – Part 1

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Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties

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Linear free-energy relationship between partition coefficients and the aqueous solubility of organic liquids

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Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood–brain barrier penetration

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Polar Molecular Surface Properties Predict the Intestinal Absorption of Drugs in Humans

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In silicoprediction of aqueous solubility

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Recent Advances on Aqueous Solubility Prediction

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inferred← citeshttps://doi.org/10.1016/j.rechem.2022.100418openalex-snapshot

Molecular dynamic simulation, free binding energy calculation of Thiazolo-[2,3-b]quinazolinone derivatives against EGFR-TKD and their anticancer activity

inferred← citeshttps://doi.org/10.1016/j.rechem.2025.102250openalex-snapshot

Dynamics understanding of novel solvated drug molecules against emerging Burkholderia Cepacia infections in immunocompromised patients

inferred← citeshttps://doi.org/10.1016/j.rechem.2026.103106openalex-snapshot

Design, green synthesis, Z/E(C=C)-isomerization, in silico molecular docking and ADME studies of some new lawsone enaminones as potential anti-breast cancer agents targeting HER2

inferred← citeshttps://doi.org/10.1016/j.sciaf.2020.e00570openalex-snapshot

Molecular docking studies, drug-likeness and in-silico ADMET prediction of some novel β-Amino alcohol grafted 1,4,5-trisubstituted 1,2,3-triazoles derivatives as elevators of p53 protein levels

inferred← citeshttps://doi.org/10.1016/j.sjbs.2022.103375openalex-snapshot

Evaluation of cytotoxicity and antiviral activity of Rhazya stricta Decne leaves extract against influenza A/PR/8/34 (H1N1)

inferred← citeshttps://doi.org/10.1016/j.surfin.2025.107045openalex-snapshot

Tuning fluorination of trimethyl phosphate for Li-Ion/Li-Metal batteries: A combined density functional theory and molecular dynamics study

inferred← citeshttps://doi.org/10.1016/j.vascn.2019.106624openalex-snapshot

Precipitation of test chemicals in reaction solutions used in the amino acid derivative reactivity assay and the direct peptide reactivity assay

inferred← citeshttps://doi.org/10.1016/j.xphs.2026.104345openalex-snapshot

Derivation expansion of the general solubility equation

inferred← citeshttps://doi.org/10.1017/s0033583515000190openalex-snapshot

In silico ADME/T modelling for rational drug design

inferred← citeshttps://doi.org/10.1021/acs.chemrestox.6b00043openalex-snapshot

Improving Drug Design: An Update on Recent Applications of Efficiency Metrics, Strategies for Replacing Problematic Elements, and Compounds in Nontraditional Drug Space

inferred← citeshttps://doi.org/10.1021/acs.chemrev.4c00855openalex-snapshot

Physics-Based Solubility Prediction for Organic Molecules

inferred← citeshttps://doi.org/10.1021/acs.chemrev.8b00728openalex-snapshot

Concepts of Artificial Intelligence for Computer-Assisted Drug Discovery

inferred← citeshttps://doi.org/10.1021/acs.jcim.3c00308openalex-snapshot

Building Machine Learning Small Molecule Melting Points and Solubility Models Using CCDC Melting Points Dataset

inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01536openalex-snapshot

Ensemble Geometric Deep Learning of Aqueous Solubility

inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00332openalex-snapshot

MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to Organic Flow Battery Electrolytes

inferred← citeshttps://doi.org/10.1021/acs.jcim.6c00329openalex-snapshot

AI-MedCraft: A Strategy-Driven AI Platform for Multi-Objective Molecular Design

inferred← citeshttps://doi.org/10.1021/acs.jcim.6c01182openalex-snapshot

Data-Driven Critical Evaluation of the General Solubility Equation

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.3c02209openalex-snapshot

Rational Design of Benzobisheterocycle Metallo-β-Lactamase Inhibitors: A Tricyclic Scaffold Enhances Potency against Target Enzymes

inferred← citeshttps://doi.org/10.1021/acs.jmedchem.8b01238openalex-snapshot

Effect of α-Methoxy Substitution on the Anti-HIV Activity of Dihydropyrimidin-4(3H)-ones

inferred← citeshttps://doi.org/10.1021/acsenergylett.3c02789openalex-snapshot

Non-Flammable Electrolyte Mediated by Solvation Chemistry toward High-Voltage Lithium-Ion Batteries

inferred← citeshttps://doi.org/10.1021/acsomega.2c02714openalex-snapshot

In Silico Investigations into the Selectivity of Psychoactive and New Psychoactive Substances in Monoamine Transporters

inferred← citeshttps://doi.org/10.1021/acsomega.2c07361openalex-snapshot

Appraisal of Pancreatic Lipase Inhibitory Potential of Ziziphus oenoplia (L.)Mill. Leaves by In Vitro and In Silico Approaches

inferred← citeshttps://doi.org/10.1021/ci300447copenalex-snapshot

In Silico Prediction of Aqueous Solubility Using Simple QSPR Models: The Importance of Phenol and Phenol-like Moieties

inferred← citeshttps://doi.org/10.1021/ci400692nopenalex-snapshot

Calculation of Aqueous Solubility of Crystalline Un-Ionized Organic Chemicals and Drugs Based on Structural Similarity and Physicochemical Descriptors

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/mp4001958openalex-snapshot

Aqueous Solubility Prediction: Do Crystal Lattice Interactions Help?

inferred← citeshttps://doi.org/10.1038/s41598-022-24196-4openalex-snapshot

Searching glycolate oxidase inhibitors based on QSAR, molecular docking, and molecular dynamic simulation approaches

inferred← citeshttps://doi.org/10.1038/s41598-025-06453-4openalex-snapshot

ADME of Bromo-DragonFLY as an example of a new psychoactive substance (NPS) – application of in Silico methods for prediction: absorption, distribution, metabolism and excretion

inferred← citeshttps://doi.org/10.1038/s41598-025-17260-2openalex-snapshot

Synthesis and computational investigation of novel 2-mercaptoimidazolones as dual antimicrobial and anti-proliferative agents with potential multitargeting kinase inhibitory activity

inferred← citeshttps://doi.org/10.1038/s41598-025-86926-8openalex-snapshot

Using computer modeling to find new LRRK2 inhibitors for parkinson’s disease

inferred← citeshttps://doi.org/10.1038/s41598-026-60648-xopenalex-snapshot

Withanolide A inhibits hIAPP aggregation: An In silico, biophysical, and drosophila-based In vivo validation

inferred← citeshttps://doi.org/10.1038/s41598-026-68577-5openalex-snapshot

Integrated experimental and computational evaluation of atractylenolide III from Tubipora musica for anticancer lead identification

inferred← citeshttps://doi.org/10.1038/srep42717openalex-snapshot

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

inferred← citeshttps://doi.org/10.1039/c5cp00288eopenalex-snapshot

A review of methods for the calculation of solution free energies and the modelling of systems in solution

inferred← citeshttps://doi.org/10.1039/d0ra04922kopenalex-snapshot

Consensus virtual screening of dark chemical matter and food chemicals uncover potential inhibitors of SARS-CoV-2 main protease

inferred← citeshttps://doi.org/10.1039/d1nj02079jopenalex-snapshot

Petasis adducts of tryptanthrin – synthesis, biological activity evaluation and druglikeness assessment

inferred← citeshttps://doi.org/10.1039/d3cp03992gopenalex-snapshot

Advancing energy storage through solubility prediction: leveraging the potential of deep learning

inferred← citeshttps://doi.org/10.1039/d4dd00138aopenalex-snapshot

Solvmate – a hybrid physical/ML approach to solvent recommendation leveraging a rank-based problem framework

inferred← citeshttps://doi.org/10.1039/d4ra06146bopenalex-snapshot

Design, synthesis and in vitro anti-proliferative evaluation of new pyridine-2,3-dihydrothiazole/thiazolidin-4-one hybrids as dual CDK2/GSK3β kinase inhibitors

inferred← citeshttps://doi.org/10.1039/d5md00685fopenalex-snapshot

Synthesis and evaluation of 14β-acyl substituted 17-cyclopropylmethyl-7,8-dihydromorphinone derivatives: mixed partial agonists at mu opioid and nociception/orphanin FQ peptide receptors

inferred← citeshttps://doi.org/10.1039/d5ob01604eopenalex-snapshot

Stereoselective synthesis of functionalized perhydropyrrolo[1,2- b ]isoxazoles based on (3 + 2)-annulation of donor–acceptor cyclopropanes and isoxazolines

inferred← citeshttps://doi.org/10.1039/d5ra07852kopenalex-snapshot

Lonidamine-1,3,4-oxadiazole derivatives with antiproliferative effects on HCT116 colon cancer cell lines: biological evaluation, ADMET, and computational studies

inferred← citeshttps://doi.org/10.1039/d5ra09368fopenalex-snapshot

Efficient synthesis, dual anti-tubercular and antioxidant activity of triazole-acetophenone derivatives: enhanced efficacy via esterification and quantum mechanical validation of CYP121 binding

inferred← citeshttps://doi.org/10.1039/d6md00226aopenalex-snapshot

Investigation of 2,3-diaryl-1,3-thiazolidin-4-ones as promising agents for reducing lipid accumulation in liver cells through AMPK activation: synthesis, in vitro , in silico and lipidomic studies

inferred← citeshttps://doi.org/10.1039/d6nj01536kopenalex-snapshot

Computationally driven design of celecoxib prodrugs based on essential amino acids for dual COX-2 and CDK2/cyclin-E inhibition suppressing breast cancer and inflammation

inferred← citeshttps://doi.org/10.1039/d6ra04816aopenalex-snapshot

Imidazopyridine derivatives as promising anti- Toxoplasma gondii agents: in vitro studies, in vivo testing, and molecular modeling analysis

inferred← citeshttps://doi.org/10.1074/jbc.ra118.004862openalex-snapshot

Development of an allosteric inhibitor class blocking RNA elongation by the respiratory syncytial virus polymerase complex

inferred← citeshttps://doi.org/10.1080/07391102.2020.1819879openalex-snapshot

In silico investigation of spice molecules as potent inhibitor of SARS-CoV-2

inferred← citeshttps://doi.org/10.1080/07391102.2020.1830176openalex-snapshot

Computational studies of the properties and activities of selected trisubstituted benzimidazoles as potential antitubercular drugs inhibiting MTB-FtsZ polymerization

inferred← citeshttps://doi.org/10.1080/07391102.2022.2107571openalex-snapshot

Binding energy analysis and molecular dynamic simulation studies of the designed orally active, non-toxic GABARAP modulators

inferred← citeshttps://doi.org/10.1080/07391102.2023.2204505openalex-snapshot

Proposing lead compounds for the development of SARS-CoV-2 receptor-binding inhibitors

inferred← citeshttps://doi.org/10.1080/07391102.2023.2242952openalex-snapshot

Identifying potential inhibitors of C-X-C motif chemokine ligand10 against vitiligo: structure-based virtual screening, molecular dynamics simulation, and principal component analysis

inferred← citeshttps://doi.org/10.1080/07391102.2023.2259491openalex-snapshot

Phytoconstituents of Ashwagandha as potential inhibitors of human islet amyloid polypeptide (hIAPP): an in silico investigation

inferred← citeshttps://doi.org/10.1080/07391102.2026.2634090openalex-snapshot

In-silico interaction of molecules from Foeniculum vulgare methanolic seed extract with conserved RNA binding residues of NS3 protein of Dengue virus

inferred← citeshttps://doi.org/10.1080/10406638.2020.1768567openalex-snapshot

Combined Experimental and Computational Approach for the Vibrational Characteristics and Theoretical Evaluation of Binding Activities and ADME Descriptors of 2,6-Di-tert-butyl-p-cresol

inferred← citeshttps://doi.org/10.1080/10406638.2022.2149563openalex-snapshot

Structural, Spectroscopic, and C-H…O Hydrogen Bonding Interaction on Structure (Monomer and Dimer) Vibrational Spectroscopic, Fukui, NCI, AIM, and RDG Analysis Molecular Docking and Molecular Dynamic Simulation of Biological Active Pencycuron

inferred← citeshttps://doi.org/10.1080/10406638.2023.2276243openalex-snapshot

Synthesis, Characterization, Theoretical Studies and in Vitro Embriyotoxic, Genotoxic and Anticancer Effects of Novel Phenyl(1,4,6-Triphenyl-2-Thioxo-1,2,3,4-Tetrahydropyrimidin-5-yl)Methanone

inferred← citeshttps://doi.org/10.1080/17425255.2017.1389897openalex-snapshot

In silicoADME-Tox modeling: progress and prospects

inferred← citeshttps://doi.org/10.1080/17460441.2020.1798926openalex-snapshot

Open access in silico tools to predict the ADMET profiling of drug candidates

inferred← citeshttps://doi.org/10.1080/19440049.2019.1658903openalex-snapshot

In vitro intestinal digestibility of cyclic aromatic polyester oligomers from polyethylene terephthalate (PET) and polybutylene terephthalate (PBT)

inferred← citeshttps://doi.org/10.1088/1755-1315/890/1/012021openalex-snapshot

SwissADME predictions of pharmacokinetics and drug-likeness properties of small molecules present in Spirulina platensis

inferred← citeshttps://doi.org/10.1093/intbio/zyad012openalex-snapshot

Preliminary study to identify CXCR4 inhibitors as potential therapeutic agents for Alzheimer’s and Parkinson’s diseases

inferred← citeshttps://doi.org/10.1093/toxres/tfaf012openalex-snapshot

Comprehensive evaluation of the toxicological effects of commonly encountered synthetic cathinones using in silico methods

inferred← citeshttps://doi.org/10.1111/cbdd.14097openalex-snapshot

Exploring novel nitrofuranyl sulfonohydrazides as anti‐Leishmania and anti‐cancer agents: Synthesis, in vitro efficacy and hit identification

inferred← citeshttps://doi.org/10.1124/jpet.124.002281openalex-snapshot

First-in-class mitogen-activated protein kinase (MAPK) p38α: MAPK-activated protein kinase 2 dual signal modulator with anti-inflammatory and endothelial-stabilizing properties

inferred← citeshttps://doi.org/10.1134/s1068162024010229openalex-snapshot

Acetylcholine Inhibitory Study of Novel Thio Linked Coumarin-Benzimidazole Derivatives: Design, Synthesis, Computational, and In Silico Molecular Docking Studies

inferred← citeshttps://doi.org/10.1134/s1068162025603118openalex-snapshot

New 1,3-Benzoxazol-2(3H)-one Aroylhydrazone and Acetamide Hybrids as Promising Acetylcholinesterase Inhibitors: Microwave Synthesis, Structure–Activity Relationship, and Drug-Likeness Evaluation

inferred← citeshttps://doi.org/10.1139/cjc-2023-0152openalex-snapshot

Transfer learning graph representations of molecules for pKa, 13 C-NMR, and solubility

inferred← citeshttps://doi.org/10.1155/2020/8934289openalex-snapshot

Biological Evaluation of Newly Synthesized Biaryl Guanidine Derivatives to Arrest β‐Secretase Enzymatic Activity Involved in Alzheimer’s Disease

inferred← citeshttps://doi.org/10.1177/11779322231158254openalex-snapshot

Pharmacophore-Aided Virtual Screening and Molecular Dynamics Simulation Identifies TrkB Agonists for Treatment of CDKL5 -Deficiency Disorders

inferred← citeshttps://doi.org/10.1177/17475198261469655openalex-snapshot

Unveiling nicotiflorin analogs with improved oral drug-like metrics as candidates for the development of dengue virus NS2B-NS3 protease inhibitors: An in silico study

inferred← citeshttps://doi.org/10.1177/1934578x221080339openalex-snapshot

Virtual Screening and in Vitro Evaluation to Identify a Potential Xanthine Oxidase Inhibitor Isolated from Vietnamese Uvaria cordata

inferred← citeshttps://doi.org/10.1177/1934578x221088110openalex-snapshot

In Silico and in Vitro Evaluation of Alkaloids from Goniothalamus elegans Ast. for Breast Cancer Treatment

inferred← citeshttps://doi.org/10.1177/1934578x221117310openalex-snapshot

Deep Learning Model to Identify Potential Acetylcholinesterase Inhibitors: A Case Study of Isolated Compounds From Pongamia pinnata (L.) Pierre

inferred← citeshttps://doi.org/10.1177/1934578x231192161openalex-snapshot

Xanthine Oxidase Inhibitory Activity of Fatty Acids From Hedyotis pilulifera : In Vitro and In Silico Studies

inferred← citeshttps://doi.org/10.1177/2472555218759035openalex-snapshot

3,5-Disubstituted Thiazolidine-2,4-Diones: Design, Microwave-Assisted Synthesis, Antifungal Activity, and ADMET Screening

inferred← citeshttps://doi.org/10.1186/s12906-021-03488-8openalex-snapshot

Interactions of selected cardiovascular active natural compounds with CXCR4 and CXCR7 receptors: a molecular docking, molecular dynamics, and pharmacokinetic/toxicity prediction study

inferred← citeshttps://doi.org/10.1186/s12906-025-04967-yopenalex-snapshot

Using computational pharmacology and experimental verification to decode mechanism of Qing-Wei-San in treating periodontitis

inferred← citeshttps://doi.org/10.1186/s12936-017-1839-3openalex-snapshot

Antiplasmodial dihetarylthioethers target the coenzyme A synthesis pathway in Plasmodium falciparum erythrocytic stages

inferred← citeshttps://doi.org/10.1186/s42506-021-00082-1openalex-snapshot

Enhanced mosquitocidal efficacy of pyrethroid insecticides by nanometric emulsion preparation towards Culex pipiens larvae with biochemical and molecular docking studies

inferred← citeshttps://doi.org/10.1186/s43094-025-00865-9openalex-snapshot

FactoMineR-based multivariate analysis and SwissADME profiling of medicinal plants against cutaneous leishmaniasis

inferred← citeshttps://doi.org/10.1201/9780429059872-3openalex-snapshot

Chemical Modulation of Topical and Transdermal Permeation

inferred← citeshttps://doi.org/10.1371/journal.pcbi.1007249openalex-snapshot

Predicting Meridian in Chinese traditional medicine using machine learning approaches

inferred← citeshttps://doi.org/10.14233/ajchem.2020.22569openalex-snapshot

in silico ADMET Screening of Compounds Present in Cyanthillium cinereum (L.) H. Rob.

inferred← citeshttps://doi.org/10.14710/ijfst.18.2.105-112openalex-snapshot

POTENSI KOMBINASI EKSTRAK Halimeda sp. DAN SAMBILOTO SEBAGAI IMUNOSTIMULATOR BAGI LANSIA DARI PAPARAN COVID-19

inferred← citeshttps://doi.org/10.14710/jksa.27.5.205-215openalex-snapshot

In Silico Antibacterial Activity of Polyacetilene Derivatives Against Mycobacterium tuberculosis and In-Vitro Antioxidant Properties from Ethanol Extraction of Blackjack (Bidens pilosa L.)

inferred← citeshttps://doi.org/10.1515/9783110559835-003openalex-snapshot

3. In Silico methods to predict solubility

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