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ADME Evaluation in Drug Discovery. 4. Prediction of Aqueous Solubility Based on Atom Contribution Approach
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Comment on "Prediction of aqueous solubility of organic chemicals based on molecular structure. 2. Application to PNAs, PCBs, PCDDs, etc."
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Reply to comments on "Preditction of aqueous solubility of organic chemicals based on molecular structure. 2. Application to PNAs, PCBs, PCDDs etc."
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Prediction of aqueous solubility of organic chemicals based on molecular structure
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Recent Development and Application of Virtual Screening in Drug Discovery: An Overview
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Evaluation and Optimization Methods for Applicability Domain Methods and Their Hyperparameters, Considering the Prediction Performance of Machine Learning Models
inferred← citeshttps://doi.org/10.1021/acsomega.5c11287openalex-snapshot
Beyond MIDAS: An In Silico Study of a Putative Noncanonical C16 Binding Site in αvβ3 Integrin
inferred← citeshttps://doi.org/10.1021/acsomega.5c11629openalex-snapshot
Design of Gold Extraction Solvents Using Machine Learning Models
inferred← citeshttps://doi.org/10.1021/ci100364aopenalex-snapshot
Binary Classification of Aqueous Solubility Using Support Vector Machines with Reduction and Recombination Feature Selection
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/ci300445eopenalex-snapshot
3D Molecular Descriptors Important for Clinical Success
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Criterion for Evaluating the Predictive Ability of Nonlinear Regression Models without Cross-Validation
inferred← citeshttps://doi.org/10.1021/ci500110vopenalex-snapshot
Structural Similarity Based Kriging for Quantitative Structure Activity and Property Relationship Modeling
inferred← citeshttps://doi.org/10.1021/ci500364eopenalex-snapshot
Applicability Domain Based on Ensemble Learning in Classification and Regression Analyses
inferred← citeshttps://doi.org/10.1021/ci600205gopenalex-snapshot
Accurate Solubility Prediction with Error Bars for Electrolytes: A Machine Learning Approach
inferred← citeshttps://doi.org/10.1021/ci700096ropenalex-snapshot
Development of Reliable Aqueous Solubility Models and Their Application in Druglike Analysis
inferred← citeshttps://doi.org/10.1021/ci700245fopenalex-snapshot
Development of a New Regression Analysis Method Using Independent Component Analysis
inferred← citeshttps://doi.org/10.1021/ci800024copenalex-snapshot
Scores of Extended Connectivity Fingerprint as Descriptors in QSPR Study of Melting Point and Aqueous Solubility
inferred← citeshttps://doi.org/10.1021/ci800406yopenalex-snapshot
Aqueous Solubility Prediction Based on Weighted Atom Type Counts and Solvent Accessible Surface Areas
inferred← citeshttps://doi.org/10.1021/je101061topenalex-snapshot
Representation/Prediction of Solubilities of Pure Compounds in Water Using Artificial Neural Network−Group Contribution Method
inferred← citeshttps://doi.org/10.1021/jm8009074openalex-snapshot
Bisphosphonate Inhibition of aPlasmodiumFarnesyl Diphosphate Synthase and a General Method for Predicting Cell-Based Activity from Enzyme Data
inferred← citeshttps://doi.org/10.1021/jm901241eopenalex-snapshot
Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success
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A Systematic Investigation of Quaternary Ammonium Ions as Asymmetric Phase-Transfer Catalysts. Application of Quantitative Structure Activity/Selectivity Relationships
inferred← citeshttps://doi.org/10.1021/mp100444gopenalex-snapshot
ADME Evaluation in Drug Discovery. 9. Prediction of Oral Bioavailability in Humans Based on Molecular Properties and Structural Fingerprints
inferred← citeshttps://doi.org/10.1021/mp100465qopenalex-snapshot
ADME Evaluation in Drug Discovery. 10. Predictions of P-Glycoprotein Inhibitors Using Recursive Partitioning and Naive Bayesian Classification Techniques
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/mp300234qopenalex-snapshot
In Silico Prediction of Aqueous Solubility: A Multimodel Protocol Based on Chemical Similarity
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Will we ever be able to accurately predict solubility?
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Fragment Descriptors in SAR/QSAR/QSPR Studies, Molecular Similarity Analysis and in Virtual Screening
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A theoretical study of the activity in Rh-catalysed hydroformylation: the origin of the enhanced activity of the π-acceptor phosphinine ligand
inferred← citeshttps://doi.org/10.1039/c3ra43754jopenalex-snapshot
ConMedNP: a natural product library from Central African medicinal plants for drug discovery
inferred← citeshttps://doi.org/10.1039/c8sm01508bopenalex-snapshot
Unravelling the 2D self-assembly of Fmoc-dipeptides at fluid interfaces
inferred← citeshttps://doi.org/10.1039/c9cp03176fopenalex-snapshot
Theoretical exploration of 2,2′-bipyridines as electro-active compounds in flow batteries
inferred← citeshttps://doi.org/10.1039/d0cp00305kopenalex-snapshot
Are 2D fingerprints still valuable for drug discovery?
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Predicting small molecules solubility on endpoint devices using deep ensemble neural networks
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Synthesis, crystal structure, and antiviral evaluation of new imidazopyridine-schiff base derivatives: in vitro and in silico anti-HIV studies
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Prediction of Solubility Properties from Transfer Energies for Acidic Phosphorus-Containing Rare-Earth Extractants Using Implicit Solvation Model
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Predictive toxicity modelling of benzodiazepine drugs using multiplein silicoapproaches: descriptor-based QSTR, group-based QSTR and 3D-toxicophore mapping
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Classification models and SAR analysis on thromboxane A2 synthase inhibitors by machine learning methods
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Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review
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Characterisation of data resources forin silicomodelling: benchmark datasets for ADME properties
inferred← citeshttps://doi.org/10.1093/bib/bbaa374openalex-snapshot
QSAR-assisted-MMPA to expand chemical transformation space for lead optimization
inferred← citeshttps://doi.org/10.1101/245811openalex-snapshot
A thermodynamic atlas of carbon redox chemical space
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/10.1109/icbbe.2009.5163595openalex-snapshot
The Effect of Aqueous Solubility on the Biodegradation of Typical Pollutants in Coke Plant Wastewater
inferred← citeshttps://doi.org/10.1111/cbdd.12260openalex-snapshot
Two‐ and Three‐dimensional Rings in Drugs
inferred← citeshttps://doi.org/10.11144/javeriana.sc17-3.acebopenalex-snapshot
Aberraciones cromosomales en bulbos de cebolla Allium cepa inducidas por moléculas híbridas 4-aminoquinolínicas
inferred← citeshttps://doi.org/10.1126/sciadv.adu4391openalex-snapshot
A high-throughput experimentation platform for data-driven discovery in electrochemistry
inferred← citeshttps://doi.org/10.1128/aac.00407-12openalex-snapshot
Anti-Helicobacter pylori Potential of Artemisinin and Its Derivatives
inferred← citeshttps://doi.org/10.1186/1758-2946-1-22openalex-snapshot
Interpretable correlation descriptors for quantitative structure-activity relationships
inferred← citeshttps://doi.org/10.1186/1758-2946-4-26openalex-snapshot
A rule-based algorithm for automatic bond type perception
inferred← citeshttps://doi.org/10.1186/1758-2946-4-31openalex-snapshot
Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese medicines
inferred← citeshttps://doi.org/10.1186/s12302-019-0258-1openalex-snapshot
Towards a reliable prediction of the aquatic toxicity of dyes
inferred← citeshttps://doi.org/10.1186/s12900-016-0055-7openalex-snapshot
Structuprint: a scalable and extensible tool for two-dimensional representation of protein surfaces
inferred← citeshttps://doi.org/10.1186/s13321-023-00752-6openalex-snapshot
Prediction of organic compound aqueous solubility using machine learning: a comparison study of descriptor-based and fingerprints-based models
inferred← citeshttps://doi.org/10.1208/aapsj080104openalex-snapshot
Recent progress in the computational prediction of aqueous solubility and absorption
inferred← citeshttps://doi.org/10.1208/s12249-018-1129-6openalex-snapshot
Polymorphic and Quantum Chemistry Characterization of Candesartan Cilexetil: Importance for the Correct Drug Classification According to Biopharmaceutics Classification System
inferred← citeshttps://doi.org/10.1246/bcsj.20150054openalex-snapshot
Strategy of Structure Generation within Applicability Domains with One-Class Support Vector Machine
inferred← citeshttps://doi.org/10.1248/cpb.55.669openalex-snapshot
QSPR Prediction of Aqueous Solubility of Drug-Like Organic Compounds
inferred← citeshttps://doi.org/10.1248/cpb.c20-00249openalex-snapshot
Risk Prediction Method for Anticholinergic Action Using Auto-quantitative Structure–Activity Relationship and Docking Study with Molecular Operating Environment
inferred← citeshttps://doi.org/10.1254/fpj.146.315openalex-snapshot
In silico study on prediction of bioactivity for regulation of new designer drugs
inferred← citeshttps://doi.org/10.12794/metadc1944346openalex-snapshot
Machine Learning in Computational Chemistry
inferred← citeshttps://doi.org/10.1371/journal.pntd.0003656openalex-snapshot
Anthelmintic Activity In Vivo of Epiisopiloturine against Juvenile and Adult Worms of Schistosoma mansoni
inferred← citeshttps://doi.org/10.1371/journal.pone.0166298openalex-snapshot
BioPPSy: An Open-Source Platform for QSAR/QSPR Analysis
inferred← citeshttps://doi.org/10.14393/ufu.te.2019.317openalex-snapshot
Desenvolvimento de métodos eletroanalíticos simples, portáteis e de baixo custo para aplicações em análises forenses
inferred← citeshttps://doi.org/10.1515/9783110559835-003openalex-snapshot
3. In Silico methods to predict solubility
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Predictive models for oral drug absorption: from in silico methods to integrated dynamical models
inferred← citeshttps://doi.org/10.1517/17425255.2.3.471openalex-snapshot
4SCan/vADME: intelligent library screening as a shortcut from hits to lead compounds
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Applying machine learning techniques for ADME-Tox prediction: a review
inferred← citeshttps://doi.org/10.1517/17425255.4.6.759openalex-snapshot
Structure – ADME relationship: still a long way to go?
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In silicoprediction of aqueous solubility
inferred← citeshttps://doi.org/10.1517/17460441.2010.497534openalex-snapshot
De novodesign: balancing novelty and confined chemical space
inferred← citeshttps://doi.org/10.1586/17512433.2.2.195openalex-snapshot
Pros and cons of methods used for the prediction of oral drug absorption
inferred← citeshttps://doi.org/10.20964/2017.11.35openalex-snapshot
First Principles Design of Anthraquinone Derivatives in Redox Flow Batteries
inferred← citeshttps://doi.org/10.21105/joss.06453openalex-snapshot
GCIdentifier.jl: A Julia package for identifying molecular fragments from SMILES
inferred← citeshttps://doi.org/10.21203/rs.3.rs-3141257/v1openalex-snapshot
Comparative Analysis and Predictability of Symmetric Division Degree Index on PCB Congeners
inferred← citeshttps://doi.org/10.2139/ssrn.5225472openalex-snapshot
A Method to Define a Domain in Chemical Space Where Only Stable Molecular Structures Exist
inferred← citeshttps://doi.org/10.2147/ijhts.s9735openalex-snapshot
Quantitative analysis of aggregation-solubility relationship by in-silico solubility prediction
inferred← citeshttps://doi.org/10.2165/00126839-200708060-00003openalex-snapshot
Improving Early Drug Discovery through ADME Modelling
inferred← citeshttps://doi.org/10.2174/0115734129314568241009053724openalex-snapshot
Determination of pH-Solubility Profile and Development of Prediction Models for pH-Dependent Solubility of Atorvastatin Calcium
inferred← citeshttps://doi.org/10.2174/1381612827666210129123231openalex-snapshot
Recent Progress of Deep Learning in Drug Discovery
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