On the public citation graph
Development of Dimethyl Sulfoxide Solubility Models Using 163 000 Molecules: Using a Domain Applicability Metric to Select More Reliable Predictions
0 signed · 94 inferred · view as graph
Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.
Is this your work? Sign in with ORCID and put your name on the
claims that are yours.
Reference health. See whether every reference in this work resolves to a
known work and none has been retracted — and get a dated CiteStamped
badge you can embed.
What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/9783527613106openalex-snapshot
Handbook of Molecular Descriptors
inferredcites →https://doi.org/10.1002/cem.1296openalex-snapshot
Applicability domain for in silico models to achieve accuracy of experimental measurements
inferredcites →https://doi.org/10.1007/978-1-60327-101-1_10openalex-snapshot
Associative Neural Network
inferredcites →https://doi.org/10.1007/s10822-011-9440-2openalex-snapshot
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
inferredcites →https://doi.org/10.1007/s10822-011-9513-2openalex-snapshot
The perspectives of computational chemistry modeling
inferredcites →https://doi.org/10.1007/s10947-007-0023-yopenalex-snapshot
Modeling of drug molecule orientation within a receptor cavity in the BiS algorithm framework
inferredcites →https://doi.org/10.1016/j.drudis.2006.06.013openalex-snapshot
Can we estimate the accuracy of ADME–Tox predictions?
inferredcites →https://doi.org/10.1016/s0166-1280(98)00467-9openalex-snapshot
Chemical graphs and their basis invariants
inferredcites →https://doi.org/10.1021/ci00028a014openalex-snapshot
Electrotopological State Indices for Atom Types: A Novel Combination of Electronic, Topological, and Valence State Information
inferredcites →https://doi.org/10.1021/ci010379oopenalex-snapshot
Neural Network Studies. 4. Introduction to Associative Neural Networks
inferredcites →https://doi.org/10.1021/ci025515jopenalex-snapshot
Application of Associative Neural Networks for Prediction of Lipophilicity in ALOGPS 2.1 Program
inferredcites →https://doi.org/10.1021/ci025584yopenalex-snapshot
The Chemistry Development Kit (CDK): An Open-Source Java Library for Chemo- and Bioinformatics
inferredcites →https://doi.org/10.1021/ci034243xopenalex-snapshot
ESOL: Estimating Aqueous Solubility Directly from Molecular Structure
inferredcites →https://doi.org/10.1021/ci100253ropenalex-snapshot
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set
inferredcites →https://doi.org/10.1021/ci200091hopenalex-snapshot
A comparison of different QSAR approaches to modeling CYP450 1A2 inhibition
inferredcites →https://doi.org/10.1021/ci300245qopenalex-snapshot
ToxAlerts: A Web Server of Structural Alerts for Toxic Chemicals and Compounds with Potential Adverse Reactions
inferredcites →https://doi.org/10.1021/ci700443vopenalex-snapshot
Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis
inferredcites →https://doi.org/10.1021/ci800151mopenalex-snapshot
Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable Selection
inferredcites →https://doi.org/10.1021/ci980330ropenalex-snapshot
Substituent Effects on Thermochemical Properties of Free Radicals. New Substituent Scales for C-Centered Radicals
inferredcites →https://doi.org/10.1021/jm030242kopenalex-snapshot
Shape Signatures: A New Approach to Computer-Aided Ligand- and Receptor-Based Drug Design
inferredcites →https://doi.org/10.1023/a:1015103914543openalex-snapshot
Estimation of Aqueous Solubility of Organic Compounds with QSPR Approach
inferredcites →https://doi.org/10.1038/nchembio.187openalex-snapshot
Interactive exploration of chemical space with Scaffold Hunter
inferredcites →https://doi.org/10.1134/s0012500807120026openalex-snapshot
Fragmental descriptors with labeled atoms and their application in QSAR/QSPR studies
inferredcites →https://doi.org/10.1145/1656274.1656278openalex-snapshot
The WEKA data mining software
inferredcites →https://doi.org/10.1177/1087057103260006openalex-snapshot
In Silico Estimation of DMSO Solubility of Organic Compounds for Bioscreening
inferredcites →https://doi.org/10.1186/1758-2946-3-s1-p7openalex-snapshot
Application of spectrophores™ to map vendor chemical space using self-organising maps
inferredcites →https://doi.org/10.2174/092986706775197917openalex-snapshot
In Silico Approaches to Prediction of Aqueous and DMSO Solubility of Drug-Like Compounds: Trends, Problems and Solutions
inferredcites →https://doi.org/10.2174/1573409052952288openalex-snapshot
Inductive Descriptors: 10 Successful Years in QSAR
inferredcites →https://doi.org/10.2174/157340908785747465openalex-snapshot
ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors
inferredcites →https://doi.org/10.3390/molecules15085079openalex-snapshot
Functionality Pattern Matching as an Efficient Complementary Structure/Reaction Search Tool: an Open-Source Approach
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.1002/jat.3808openalex-snapshot
In silico prediction of drug‐induced rhabdomyolysis with machine‐learning models and structural alerts
inferred← citeshttps://doi.org/10.1002/minf.201300030openalex-snapshot
Modeling the Biodegradability of Chemical Compounds Using the Online CHEmical Modeling Environment (OCHEM)
inferred← citeshttps://doi.org/10.1002/minf.201501019openalex-snapshot
Chemoinformatic Classification Methods and their Applicability Domain
inferred← citeshttps://doi.org/10.1002/minf.201600036openalex-snapshot
Simultaneous Prediction of four ATP‐binding Cassette Transporters’ Substrates Using Multi‐label QSAR
inferred← citeshttps://doi.org/10.1002/minf.201600082openalex-snapshot
Public (Q)SAR Services, Integrated Modeling Environments, and Model Repositories on the Web: State of the Art and Perspectives for Future Development
inferred← citeshttps://doi.org/10.1002/minf.201700074openalex-snapshot
Modeling of the hERG K+ Channel Blockage Using Online Chemical Database and Modeling Environment (OCHEM)
inferred← citeshttps://doi.org/10.1002/minf.202060040openalex-snapshot
Effect of Learning Dataset for Identification of Active Molecules: A Case Study of Integrin αIIbβ3 Inhibitors
inferred← citeshttps://doi.org/10.1007/978-1-0716-0150-1_7openalex-snapshot
Use of Machine Learning and Classical QSAR Methods in Computational Ecotoxicology
inferred← citeshttps://doi.org/10.1007/978-1-4939-9420-5_26openalex-snapshot
In Silico Approaches to Predict Drug-Transporter Interaction Profiles: Data Mining, Model Generation, and Link to Cholestasis
inferred← citeshttps://doi.org/10.1007/s00204-025-04242-6openalex-snapshot
Qualitative and quantitative in silico toxicity profiling of “angel dust”: phencyclidine (PCP) analogues as new psychoactive substances (3-HO-PCP, 3-MeO-PCP, 4-MeO-PCP, 3-HO-PCE, 3-MeO-PCE, 4-MeO-PCE)
inferred← citeshttps://doi.org/10.1007/s10822-018-0116-zopenalex-snapshot
Comparing the performance of meta-classifiers—a case study on selected imbalanced data sets relevant for prediction of liver toxicity
inferred← citeshttps://doi.org/10.1007/s11030-020-10069-3openalex-snapshot
Modeling and insights into molecular basis of low molecular weight respiratory sensitizers
inferred← citeshttps://doi.org/10.1007/s11030-025-11239-xopenalex-snapshot
Application of high-precision solubility prediction models in the assisted design of drug-like compounds
inferred← citeshttps://doi.org/10.1007/s11095-016-2029-7openalex-snapshot
The Next Era: Deep Learning in Pharmaceutical Research
inferred← citeshttps://doi.org/10.1016/j.carbpol.2020.116501openalex-snapshot
Labile crosslinked hyaluronic acid via urethane formation using bis(β-isocyanatoethyl) disulphide with tuneable physicochemical and immunomodulatory properties
inferred← citeshttps://doi.org/10.1016/j.cbi.2026.112221openalex-snapshot
First oral-focused in silico acute toxicity profiling of BZ (3-quinuclidinyl benzilate, CAS: 6581-06-2): integrated qualitative hazard screening, quantitative oral t-LD50 prediction and heuristic interspecies scaling
inferred← citeshttps://doi.org/10.1016/j.chemolab.2015.09.011openalex-snapshot
QSAR models and scaffold-based analysis of non-nucleoside HIV RT inhibitors
inferred← citeshttps://doi.org/10.1016/j.ddtec.2018.06.001openalex-snapshot
Brief overview of solubility methods: Recent trends in equilibrium solubility measurement and predictive models
inferred← citeshttps://doi.org/10.1016/j.drudis.2016.10.009openalex-snapshot
Collaborative drug discovery for More Medicines for Tuberculosis (MM4TB)
inferred← citeshttps://doi.org/10.1016/j.ejps.2021.106043openalex-snapshot
UNGAP best practice for improving solubility data quality of orally administered drugs
inferred← citeshttps://doi.org/10.1016/j.fuel.2020.117984openalex-snapshot
Estimation of CO2 solubility in ionic liquids using connectionist tools based on thermodynamic and structural characteristics
inferred← citeshttps://doi.org/10.1016/j.ijpharm.2022.122235openalex-snapshot
Rivaroxaban lyospheres prepared by a dimethyl sulfoxide-based spray-freeze-drying process
inferred← citeshttps://doi.org/10.1016/j.jct.2017.07.023openalex-snapshot
Equilibrium solubility, dissolution thermodynamics and preferential solvation of adenosine in aqueous solutions of N,N-dimethylformamide, N-methyl-2-pyrrolidone, dimethylsulfoxide and propylene glycol
inferred← citeshttps://doi.org/10.1016/j.jct.2018.02.002openalex-snapshot
Equilibrium solubility, dissolution thermodynamics and preferential solvation of 6-methyl-2-thiouracil in aqueous co-solvent mixtures of methanol, N-methyl-2-pyrrolidone, N,N-dimethyl formamide and dimethylsulfoxide
inferred← citeshttps://doi.org/10.1016/j.jhazmat.2015.06.054openalex-snapshot
Development of quantitative structure activity relationship (QSAR) model for disinfection byproduct (DBP) research: A review of methods and resources
inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.134588openalex-snapshot
Insights into molecular structure of adenosine-boron cluster conjugates and theirs phenyl isosters as adenosine receptor ligands: Nuclear magnetic resonance, crystallographic and computational studies
inferred← citeshttps://doi.org/10.1016/j.scitotenv.2025.180875openalex-snapshot
Species sensitivity distribution modeling for ecotoxicity prediction of industrial chemicals
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.0c00511openalex-snapshot
Combining In Vivo Data with In Silico Predictions for Modeling Hepatic Steatosis by Using Stratified Bagging and Conformal Prediction
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.4c00105openalex-snapshot
Toxicity of Bromo-DragonFLY as a New Psychoactive Substance: Application of In Silico Methods for the Prediction of Key Toxicological Parameters Important to Clinical and Forensic Toxicology
inferred← citeshttps://doi.org/10.1021/acs.chemrestox.5b00481openalex-snapshot
ToxCast EPA in Vitro to in Vivo Challenge: Insight into the Rank-I Model
inferred← citeshttps://doi.org/10.1021/acs.est.5c06790openalex-snapshot
In Silico Frontiers Shaping the Next Generation of Transformation Product Prediction and Toxicological Assessment
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00110openalex-snapshot
The Relative Importance of Domain Applicability Metrics for Estimating Prediction Errors in QSAR Varies with Training Set Diversity
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00054openalex-snapshot
Conformal Regression for Quantitative Structure–Activity Relationship Modeling—Quantifying Prediction Uncertainty
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00466openalex-snapshot
Integrative Data Mining, Scaffold Analysis, and Sequential Binary Classification Models for Exploring Ligand Profiles of Hepatic Organic Anion Transporting Polypeptides
inferred← citeshttps://doi.org/10.1021/acsptsci.2c00049openalex-snapshot
Allosteric Binders of ACE2 Are Promising Anti-SARS-CoV-2 Agents
inferred← citeshttps://doi.org/10.1021/ci5005288openalex-snapshot
How Accurately Can We Predict the Melting Points of Drug-like Compounds?
inferred← citeshttps://doi.org/10.1021/jacsau.6c00173openalex-snapshot
ProMol_Func: A Structure-Free Deep Learning Model for Virtual Screening
inferred← citeshttps://doi.org/10.1039/9781782623731-00120openalex-snapshot
Chemical Similarity, Shape Matching and QSAR
inferred← citeshttps://doi.org/10.1124/dmd.120.000320openalex-snapshot
Development of Robust Quantitative Structure-Activity Relationship Models for CYP2C9, CYP2D6, and CYP3A4 Catalysis and Inhibition
inferred← citeshttps://doi.org/10.1177/1087057113516861openalex-snapshot
Identification of Small-Molecule Frequent Hitters from AlphaScreen High-Throughput Screens
inferred← citeshttps://doi.org/10.1177/2472555217712507openalex-snapshot
Aqueous Solubility Enhancement for Bioassays of Insoluble Inhibitors and QSPR Analysis: A TNF-α Study
inferred← citeshttps://doi.org/10.1186/1758-2946-6-20openalex-snapshot
Supervised extensions of chemography approaches: case studies of chemical liabilities assessment
inferred← citeshttps://doi.org/10.1186/s13321-016-0113-yopenalex-snapshot
The development of models to predict melting and pyrolysis point data associated with several hundred thousand compounds mined from PATENTS
inferred← citeshttps://doi.org/10.1186/s13321-017-0230-2openalex-snapshot
Efficiency of different measures for defining the applicability domain of classification models
inferred← citeshttps://doi.org/10.1186/s13321-021-00557-5openalex-snapshot
FP-ADMET: a compendium of fingerprint-based ADMET prediction models
inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-qqsltopenalex-snapshot
BigSolDB: Solubility Dataset of Compounds in Organic Solvents and Water in a Wide Range of Temperatures
inferred← citeshttps://doi.org/10.3389/fenvs.2016.00002openalex-snapshot
Consensus Modeling for HTS Assays Using In silico Descriptors Calculates the Best Balanced Accuracy in Tox21 Challenge
inferred← citeshttps://doi.org/10.3389/fphar.2021.793332openalex-snapshot
In Silico Prediction and Insights Into the Structural Basis of Drug Induced Nephrotoxicity
inferred← citeshttps://doi.org/10.3390/analytica7020035openalex-snapshot
A Standardized Comparative Index (Effect Factor) for Antioxidant Referencing and Database-Level Benchmarking of Complex Herbal Extracts
inferred← citeshttps://doi.org/10.3390/ijms23031201openalex-snapshot
More Is Not Always Better: Local Models Provide Accurate Predictions of Spectral Properties of Porphyrins
inferred← citeshttps://doi.org/10.3390/ijms25115867openalex-snapshot
Toxicity of the New Psychoactive Substance (NPS) Clephedrone (4-Chloromethcathinone, 4-CMC): Prediction of Toxicity Using In Silico Methods for Clinical and Forensic Purposes
inferred← citeshttps://doi.org/10.3390/informatics9010008openalex-snapshot
What Features of Ligands Are Relevant to the Opening of Cryptic Pockets in Drug Targets?
inferred← citeshttps://doi.org/10.3390/molecules21010001openalex-snapshot
Extended Functional Groups (EFG): An Efficient Set for Chemical Characterization and Structure-Activity Relationship Studies of Chemical Compounds
inferred← citeshttps://doi.org/10.3390/molecules26133950openalex-snapshot
DMSO Solubility Assessment for Fragment-Based Screening
inferred← citeshttps://doi.org/10.3390/molecules28031308openalex-snapshot
Novel 3,9-Disubstituted Acridines with Strong Inhibition Activity against Topoisomerase I: Synthesis, Biological Evaluation and Molecular Docking Study
inferred← citeshttps://doi.org/10.3390/pharmaceutics12020175openalex-snapshot
A Mixed Micellar Formulation for the Transdermal Delivery of an Indirubin Analog
inferred← citeshttps://doi.org/10.4155/fdd-2020-0028openalex-snapshot
Artificial Intelligence in Drug Design: Algorithms, Applications, Challenges and Ethics
inferred← citeshttps://doi.org/10.6084/m9.figshare.16696290openalex-snapshot
Additional file 1 of FP-ADMET: a compendium of fingerprint-based ADMET prediction models
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.