All Stories

  1. Semi-Correlations for Building Up a Simulation of Eye Irritation
  2. Fragments of local symmetry in a sequence of amino acids: Does one can use for QSPR/QSAR of peptides?
  3. Isoprenylcysteine carboxyl methyltransferase inhibitors: QSAR, docking and molecular dynamics studies
  4. The System of Self-Consistent Models: The Case of Henry’s Law Constants
  5. Cheminformatics and Machine Learning Approaches to Assess Aquatic Toxicity Profiles of Fullerene Derivatives
  6. Using the Correlation Intensity Index to Build a Model of Cardiotoxicity of Piperidine Derivatives
  7. The enhancement scheme for the predictive ability of QSAR: A case of mutagenicity
  8. QSPR and Nano-QSPR: Which One Is Common? The Case of Fullerenes Solubility
  9. The validation of predictive potential via the system of self-consistent models: the simulation of blood–brain barrier permeation of organic compounds
  10. Prediction of n-octanol–water partition coefficient of platinum (IV) complexes using correlation weights of fragments of local symmetry
  11. Development of Self-Consistency Models of Anticancer Activity of Nanoparticles under Different Experimental Conditions Using Quasi-SMILES Approach
  12. A Nano-QSTR model to predict nano-cytotoxicity: an approach using human lung cells data
  13. The system of self-consistent models for pesticide toxicity to Daphnia magna
  14. CORAL: Model of Ecological Impact of Heavy Metals on Soils via the Study of Modification of Concentration of Biomolecules in Earthworms (Eisenia fetida)
  15. The System of Self-Consistent Models: QSAR Analysis of Drug-Induced Liver Toxicity
  16. Machine-learning technique, QSAR and molecular dynamics for hERG–drug interactions
  17. CORAL Models for Drug-Induced Nephrotoxicity
  18. The validation of predictive potential via the system of self-consistent models: the simulation of blood-brain barrier permeation of organic compounds
  19. Binding organophosphate pesticides to acetylcholinesterase: Risk assessment using the Monte Carlo method
  20. The system of self-consistent models based on quasi-SMILES as a tool to predict the potential of nano-inhibitors of human lung carcinoma cell line A549 for different experimental conditions
  21. In Silico Simulation of Impacts of Metal Nano-Oxides on Cell Viability in THP-1 Cells Based on the Correlation Weights of the Fragments of Molecular Structures and Codes of Experimental Conditions Represented by Means of Quasi-SMILES
  22. Does the accounting of the local symmetry fragments in SMILES improve the predictive potential of the QSPR-model for Henry's law constants?
  23. Quasi-SMILES: Self-consistent models for toxicity of organic chemicals to tadpoles
  24. Computational approach for building QSAR models for inhibition of HIF-1A
  25. Quasi-SMILES for predicting toxicity of Nano-mixtures to Daphnia Magna
  26. Identifications of good and bad structural fragments of hydrazone/2,5-disubstituted-1,3,4-oxadiazole hybrids with correlation intensity index and consensus modelling using Monte Carlo based QSAR studies, their molecular docking and ADME analysis
  27. Monte Carlo technique to study the adsorption affinity of azo dyes by applying new statistical criteria of the predictive potential
  28. A regression-based QSAR-model to predict acute toxicity of aromatic chemicals in tadpoles of the Japanese brown frog (Rana japonica): Calibration, validation, and future developments to support risk assessment of chemicals in amphibians
  29. Binding organophosphate pesticides to acetylcholinesterase: Risk assessment using the Monte Carlo method
  30. Quasi-SMILES as a basis to build up models of endpoints for nanomaterials
  31. Monte Carlo technique to study of the adsorption affinity of azo dyes with applying new statistical criteria of the predictive potential
  32. Monte Carlo Models for Sub-Chronic Repeated-Dose Toxicity: Systemic and Organ-Specific Toxicity
  33. Nanomaterials: Quasi-SMILES as a flexible basis for regulation and environmental risk assessment
  34. Carcinogenicity prediction using the index of ideality of correlation
  35. Use of quasi-SMILES to build models based on quantitative results from experiments with nanomaterials
  36. QSAR based on hybrid optimal descriptors as a tool to predict antibacterial activity against Staphylococcus aureus
  37. The searching for agents for Alzheimer's disease treatment via the system of self-consistent models
  38. QSAR models for soil ecotoxicity: Development and validation of models to predict reproductive toxicity of organic chemicals in the collembola Folsomia candida
  39. The system of self-consistent QSPR-models for refractive index of polymers
  40. How fullerene derivatives (FDs) act on therapeutically important targets associated with diabetic diseases
  41. Monte Carlo based QSGFEAR: prediction of Gibb's free energy of activation at different temperatures using SMILES based descriptors
  42. Semi-correlations as a tool to model for skin sensitization
  43. The System of Self-Consistent QSPR-Models for Refractive Index of Polymers
  44. Application of quasi-SMILES to the model of gold-nanoparticles uptake in A549 cells
  45. Using quasi-SMILES for the predictive modeling of the safety of 574 metal oxide nanoparticles measured in different experimental conditions
  46. The QSAR-search of effective agents towards coronaviruses applying the Monte Carlo method
  47. The System of Self-Consistent of Models: A New Approach to Build Up and Validation of Predictive Models of the Octanol/Water Partition Coefficient for Gold Nanoparticles
  48. Quasi-SMILES as a basis for the development of models for the toxicity of ZnO nanoparticles
  49. The index of ideality of correlation improves the predictive potential of models of the antioxidant activity of tripeptides from frog skin (Litoria rubella)
  50. The Monte Carlo method to build up models of the hydrolysis half-lives of organic compounds
  51. The self-organizing vector of atom-pairs proportions: use to develop models for melting points
  52. Can the Monte Carlo method predict the toxicity of binary mixtures?
  53. The Self-organizing Vector of Atom-pairs Proportions: Use to Develop Models for Melting Points
  54. Paradox of ‘ideal correlations’: improved model for air half-life of persistent organic pollutants
  55. The sequence of amino acids as the basis for the model of biological activity of peptides
  56. The unreliability of the reliability criteria in the estimation of QSAR for skin sensitivity: a pun or a reliable law?
  57. EFSA’s OpenFoodTox: An open source toxicological database on chemicals in food and feed and its future developments
  58. The system of self-consistent semi-correlations as one of the tools of cheminformatics for designing antiviral drugs
  59. How the CORAL software can be used to select compounds for efficient treatment of neurodegenerative diseases?
  60. Prediction of No Observed Adverse Effect Concentration for inhalation toxicity using Monte Carlo approach
  61. Ecosystem ecology: Models for acute toxicity of pesticides towards Daphnia magna
  62. Advancement of predictive modeling of zeta potentials (ζ) in metal oxide nanoparticles with correlation intensity index (CII)
  63. Correlation intensity index: Building up models for mutagenicity of silver nanoparticles
  64. QSAR model for pesticides toxicity to Rainbow Trout based on “ideal correlations”
  65. Zebrafish AC modelling: (Q)SAR models to predict developmental toxicity in zebrafish embryo
  66. SARS-CoV Mpro inhibitory activity of aromatic disulfide compounds: QSAR model
  67. Correlation intensity index: mathematical modeling of cytotoxicity of metal oxide nanoparticles
  68. Interpretable SMILES-based QSAR model of inhibitory activity of sirtuins 1 and 2
  69. Prediction of the self‐accelerating decomposition temperature of organic peroxides
  70. ‘Ideal correlations’ for the predictive toxicity to Tetrahymena pyriformis
  71. Integrated In Silico Models for the Prediction of No-Observed-(Adverse)-Effect Levels and Lowest-Observed-(Adverse)-Effect Levels in Rats for Sub-chronic Repeated-Dose Toxicity
  72. Applying the Monte Carlo technique to build up models of glass transition temperatures of diverse polymers
  73. Fullerenes C60 and C70: a model for solubility by applying the correlation intensity index
  74. The Monte Carlo Method as a Tool to Build up Predictive QSPR/QSAR
  75. Use of the index of ideality of correlation to improve aquatic solubility model
  76. Pesticides, cosmetics, drugs: identical and opposite influences of various molecular features as measures of endpoints similarity and dissimilarity
  77. The index of ideality of correlation and the variety of molecular rings as a base to improve model of HIV-1 protease inhibitors activity
  78. QSPR/QSAR: State-of-Art, Weirdness, the Future
  79. The using of the Index of Ideality of Correlation (IIC) to improve predictive potential of models of water solubility for pesticides
  80. QSPR/QSAR: State-of-art, Weirdness, the Future
  81. QSAR models for biocides: The example of the prediction of Daphnia magna acute toxicity
  82. The use of the index of ideality of correlation to build up models for bioconcentration factor
  83. The index of ideality of correlation: models of the flash points of ternary mixtures
  84. QSAR-Models, Validation, and IIC-Paradox for Drug Toxicity
  85. Whether the Validation of the Predictive Potential of Toxicity Models is a Solved Task?
  86. Application of the Monte Carlo Method for the Prediction of Behavior of Peptides
  87. Predicting acute contact toxicity of organic binary mixtures in honey bees (A. mellifera) through innovative QSAR models
  88. The index of ideality of correlation: models for flammability of binary liquid mixtures
  89. QSPR as a random event: solubility of fullerenes C[60] and C[70]
  90. Combinations of graph invariants and attributes of simplified molecular input-line entry system (SMILES) to build up models for sweetness
  91. QSAR as a random event: criteria of predictive potential for a chance model
  92. Corrigendum to “The application of new HARD-descriptor available from the CORAL software to building up NOAEL models” [Food Chem. Toxicol. 112 (2018) 544–550]
  93. Corrigendum to “CORAL: Binary classifications (active/inactive) for drug-induced liver injury” [Toxicol. Lett. 268 (2017) (February) 51–57]
  94. Corrigendum to “Hybrid optimal descriptors as a tool to predict skin sensitization in accordance to OECD principles” [Toxicol. Lett. 275 (June) (2017) 57–66]
  95. Virtual Screening of Anti-Cancer Compounds: Application of Monte Carlo Technique
  96. Idealization of correlations between optimal simplified molecular input-line entry system-based descriptors and skin sensitization
  97. The Correlation Contradictions Index (CCI): Building up reliable models of mutagenic potential of silver nanoparticles under different conditions using quasi-SMILES
  98. QSPR and nano-QSPR: What is the difference?
  99. The study of the index of ideality of correlation as a new criterion of predictive potential of QSPR/QSAR-models
  100. ”Ideal correlations” for biological activity of peptides
  101. The Index of Ideality of Correlation: QSAR Model of Acute Toxicity for Zebrafish (Danio rerio) Embryo
  102. Does the Index of Ideality of Correlation Detect the Better Model Correctly?
  103. Estimation of 2D autocorrelation descriptors and 2D Monte Carlo descriptors as a tool to build up predictive models for acetylcholinesterase (AChE) inhibitory activity
  104. QSAR Development for Plasma Protein Binding: Influence of the Ionization State
  105. Idealized correlations: prediction of solubility of fullerene in organic solvents
  106. Semi-correlations as a tool to build up categorical (active/inactive) model of GABAA receptor modulator activity
  107. Predicting Cytotoxicity of 2-Phenylindole Derivatives Against Breast Cancer Cells Using Index of Ideality of Correlation
  108. CORAL: Predictive models for cytotoxicity of functionalized nanozeolites based on quasi-SMILES
  109. The index of ideality of correlation: improvement of models for toxicity to algae
  110. Quasi-SMILES: quantitative structure–activity relationships to predict anticancer activity
  111. Use of the index of ideality of correlation to improve models of eco-toxicity
  112. The index of ideality of correlation: hierarchy of Monte Carlo models for glass transition temperatures of polymers
  113. Semi-correlations combined with the index of ideality of correlation: a tool to build up model of mutagenic potential
  114. Quasi-SMILES as a tool to predict removal rates of pharmaceuticals and dyes in sewage
  115. Use of The Index of Ideality of Correlation to improve predictive potential for biochemical endpoints
  116. Prediction of antimicrobial activity of large pool of peptides using quasi-SMILES
  117. Blood Brain Barrier and Alzheimer’s Disease: Similarity and Dissimilarity of Molecular Alerts
  118. SAR for gastro-intestinal absorption and blood-brain barrier permeation of pesticides
  119. Application of the Monte Carlo method for building up models for octanol-water partition coefficient of platinum complexes
  120. Quantitative Structure-activity Relationship Study of Betulinic Acid Derivatives Against HIV using SMILES-based Descriptors
  121. Use of quasi-SMILES to model biological activity of “micelle–polymer” samples
  122. CORAL: Building up QSAR models for the chromosome aberration test
  123. Towards the Development of Global Nano-Quantitative Structure–Property Relationship Models: Zeta Potentials of Metal Oxide Nanoparticles
  124. CORAL: Monte Carlo Method to Predict Endpoints for Medical Chemistry
  125. Editorial; Impact of Drug Metabolism and its Relevance upon Drug Discovery
  126. CORAL: QSAR models for carcinogenicity of organic compounds for male and female rats
  127. The application of new HARD-descriptor available from the CORAL software to building up NOAEL models
  128. Prediction of Biochemical Endpoints by the CORAL Software: Prejudices, Paradoxes, and Results
  129. Mutagenicity, Anticancer activity, and Blood brain barrier: Similarity and dissimilarity of molecular alerts
  130. QSPR analysis of threshold of odor for the large number of heterogenic chemicals
  131. QSAR model for blood-brain barrier permeation
  132. Improved Model for Biodegradability of Organic Compounds: The Correlation Contributions of Rings
  133. Meet Our Editorial Board Member
  134. QSAR of antimycobacterial activity of benzoxazoles by optimal SMILES-based descriptors
  135. Index of Ideality of Correlation: new possibilities to validate QSAR: a case study
  136. Developing innovative in silico models with EFSA's OpenFoodTox database
  137. QSAR models for predicting acute toxicity of pesticides in rainbow trout using the CORAL software and EFSA’s OpenFoodTox database
  138. The index of ideality of correlation: A criterion of predictive potential of QSPR/QSAR models?
  139. Prediction of gas chromatographic retention indices based on Monte Carlo method
  140. Hybrid optimal descriptors as a tool to predict skin sensitization in accordance to OECD principles
  141. Utilization of the Monte Carlo method to build up QSAR models for hemolysis and cytotoxicity of antimicrobial peptides
  142. CORAL and Nano-QFAR: Quantitative feature – Activity relationships (QFAR) for bioavailability of nanoparticles (ZnO, CuO, Co 3 O 4 , and TiO 2 )
  143. The index of ideality of correlation: A criterion of predictability of QSAR models for skin permeability?
  144. Meet Our Editorial Board Member
  145. Nano-QSAR in cell biology: Model of cell viability as a mathematical function of available eclectic data
  146. CORAL: Binary classifications (active/inactive) for drug-induced liver injury
  147. Large-scale classification of P-glycoprotein inhibitors using SMILES-based descriptors
  148. Development of Monte Carlo Approaches in Support of Environmental Research
  149. Contributors
  150. Quasi-SMILES as a Novel Tool for Prediction of Nanomaterials′ Endpoints
  151. Improved building up a model of toxicity towards Pimephales promelas by the Monte Carlo method
  152. Meet Our Editorial Board Member
  153. Odor threshold prediction by means of the Monte Carlo method
  154. Quantitative structure–activity relationship models for bee toxicity
  155. The Utilization of the Monte Carlo Technique for Rational Drug Discovery
  156. Quasi-SMILES and nano-QFPR: The predictive model for zeta potentials of metal oxide nanoparticles
  157. Monte Carlo-based quantitative structure-activity relationship models for toxicity of organic chemicals toDaphnia magna
  158. QSPR Model for Dispersibility of Graphene in Various Solvents
  159. Evolution of Optimal Descriptors
  160. The Monte Carlo technique as a tool to predict LOAEL
  161. Assessment of nano-QSPR models of organic contaminant absorption by carbon nanotubes for ecological impact studies
  162. Monte Carlo method for predicting of cardiac toxicity: hERG blocker compounds
  163. Towards predicting the solubility of CO2and N2in different polymers using a quasi-SMILES based QSPR approach
  164. Model for electrochemical parameters for 4-(benzylsulfanyl)pyridines calculated from the molecular structure
  165. Building up a QSAR model for toxicity toward Tetrahymena pyriformis by the Monte Carlo method: A case of benzene derivatives
  166. Nano-QSAR: Model of mutagenicity of fullerene as a mathematical function of different conditions
  167. QSAR model for predicting cell viability of human embryonic kidney cells exposed to SiO 2 nanoparticles
  168. Quasi-SMILES as a tool to utilize eclectic data for predicting the behavior of nanomaterials
  169. QSAR Model for Cytotoxicity of Silica Nanoparticles on Human Embryonic Kidney Cells1
  170. Quasi-SMILES for Nano-QSAR Prediction of Toxic Effect of Al2O3 Nanoparticles
  171. Development of the Latest Tools for Building up “Nano-QSAR”: Quantitative Features—Property/Activity Relationships (QFPRs/QFARs)
  172. QSAR modeling of the antimicrobial activity of peptides as a mathematical function of a sequence of amino acids
  173. Quasi-SMILES and nano-QFAR: United model for mutagenicity of fullerene and MWCNT under different conditions
  174. In silico prediction of the β-cyclodextrin complexation based on Monte Carlo method
  175. Prediction of retention characteristics of heterocyclic compounds
  176. Searching therapeutic agents for treatment of Alzheimer disease using the Monte Carlo method
  177. CORAL: Prediction of binding affinity and efficacy of thyroid hormone receptor ligands
  178. QSPR models for estimating retention in HPLC with the p solute polarity parameter based on the Monte Carlo method
  179. Large-scale structure-activity relationship study of hepatitis C virus NS5B polymerase inhibition using SMILES-based descriptors
  180. CORAL: Model for octanol/water partition coefficient
  181. Use of Quasi-SMILES and Monte Carlo Optimization to Develop Quantitative Feature Property/Activity Relationships (QFPR/QFAR) for Nanomaterials
  182. Editorial (Thematic Issue: From Chemoinformatics to Nanoinformatics: New Tools for Drug Discovery and Nanoparticles Design in Medicinal Chemistry)
  183. Prediction of the Q-e parameters from structures of transfer chain agents
  184. Amino substituted nitrogen heterocycle ureas as kinase insert domain containing receptor (KDR) inhibitors: Performance of structure–activity relationship approaches
  185. The Monte Carlo Method Based on Eclectic Data as an Efficient Tool for Predictions of Endpoints for Nanomaterials - Two Examples of Application
  186. Mutagenicity: QSAR - quasi-QSAR - nano-QSAR
  187. CORAL: model for no observed adverse effect level (NOAEL)
  188. Quasi-QSAR for mutagenic potential of multi-walled carbon-nanotubes
  189. QSAR Models for the Reactivation of Sarin Inhibited Acetylcholinesterase by Quaternary Pyridinium Oximes Based on Monte Carlo Method
  190. QSAR model as a random event: A case of rat toxicity
  191. Optimal descriptor as a translator of eclectic data into prediction of cytotoxicity for metal oxide nanoparticles under different conditions
  192. A quasi-QSPR modelling for the photocatalytic decolourization rate constants and cellular viability (CV%) of nanoparticles by CORAL
  193. QSPR studies on refractive indices of structurally heterogeneous polymers
  194. QSAR as a random event: a case of NOAEL
  195. Monte Carlo Method-Based QSAR Modeling of Penicillins Binding to Human Serum Proteins
  196. Large-scale QSAR study of aromatase inhibitors using SMILES-based descriptors
  197. Optimal descriptor as a translator of eclectic information into the prediction of membrane damage: The case of a group of ZnO and TiO2 nanoparticles
  198. Optimal nano-descriptors as translators of eclectic data into prediction of the cell membrane damage by means of nano metal-oxides
  199. Discovery of Potential, Non-Toxic Influenza Virus Inhibitor by Computational Techniques
  200. QSAR models for 1,2,4-benzotriazines as Src inhibitors based on Monte Carlo method
  201. AconitumandDelphiniumDiterpenoid Alkaloids of Local Anesthetic Activity: Comparative QSAR Analysis Based on GA-MLRA/PLS and Optimal Descriptors Approach
  202. Optimal descriptor as a translator of eclectic data into endpoint prediction: Mutagenicity of fullerene as a mathematical function of conditions
  203. QSAR Models for Anti-Malarial Activity of 4-Aminoquinolines
  204. Conformation-independent QSAR on c-Src tyrosine kinase inhibitors
  205. QSAR models for HEPT derivates as NNRTI inhibitors based on Monte Carlo method
  206. Optimal descriptors as a tool to predict the thermal decomposition of polymers
  207. Comprehension of drug toxicity: Software and databases
  208. CORAL software: Prediction of carcinogenicity of drugs by means of the Monte Carlo method
  209. QSAR model for cytotoxicity of SiO2 nanoparticles on human lung fibroblasts
  210. Monte Carlo Method Based QSAR Modeling of Coumarin Derivates as Potent HIV‐1 Integrase Inhibitors and Molecular Docking Studies of Selected 4‐phenyl Hydroxycoumarins
  211. Building up QSAR model for toxicity of psychotropic drugs by the Monte Carlo method
  212. ChemInform Abstract: OCWLGI Descriptors: Theory and Praxis
  213. Optimal descriptor as a translator of eclectic information into the prediction of membrane damage by means of various TiO2 nanoparticles
  214. In silico methods to predict drug toxicity
  215. SMILES-based quantitative structure–property relationships for half-wave potential of N-benzylsalicylthioamides
  216. Optimal descriptor as a translator of eclectic information into the prediction of thermal conductivity of micro-electro-mechanical systems
  217. SMILES-based quantitative structure–retention relationships for RP HPLC of 1-phenyl-5-benzylsulfanyltetrazoles
  218. QSAR as a random event: Modeling of nanoparticles uptake in PaCa2 cancer cells
  219. OCWLGI Descriptors: Theory and Praxis
  220. CORAL: QSPRs of enthalpies of formation of organometallic compounds
  221. QSAR models for inhibitors of physiological impact of Escherichia coli that leads to diarrhea
  222. CORAL: Classification Model for Predictions of Anti-Sarcoma Activity
  223. SMILES-based QSAR model for arylpiperazines as high-affinity 5-HT1A receptor ligands using CORAL
  224. CORAL: QSPR model of water solubility based on local and global SMILES attributes
  225. Development of QSAR models for predicting anti-HIV-1 activity using the Monte Carlo method
  226. The definition of the molecular structure for potential anti-malaria agents by the Monte Carlo method
  227. SMILES-Based QSAR Models for the Calcium Channel-Antagonistic Effect of 1,4-Dihydropyridines
  228. CORAL: Monte Carlo Method as a Tool for the Prediction of the Bioconcentration Factor of Industrial Pollutants
  229. Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli
  230. CORAL: Models of toxicity of binary mixtures
  231. CORAL: Binary Classifications (Active/Inactive) for Liver-Related Adverse Effects of Drugs
  232. CORAL: Quantitative models for estimating bioconcentration factor of organic compounds
  233. Calculation of Molecular Features with Apparent Impact on Both Activity of Mutagens and Activity of Anticancer Agents
  234. The average numbers of outliers over groups of various splits into training and test sets: A criterion of the reliability of a QSPR? A case of water solubility
  235. SMILES-based QSPR model for half-wave potentials of 1-phenyl-5-benzyl-sulfanyltetrazoles using CORAL
  236. Coral: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical
  237. QSAR modeling of endpoints for peptides which is based on representation of the molecular structure by a sequence of amino acids
  238. QSAR models for ACE-inhibitor activity of tri-peptides based on representation of the molecular structure by graph of atomic orbitals and SMILES
  239. CORAL: Predictions of rate constants of hydroxyl radical reaction using representation of the molecular structure obtained by combination of SMILES and Graph approaches
  240. QSAR Models for Toxicity of Organic Substances to Daphnia magna Built up by Using the CORAL Freeware
  241. CORAL: QSAR modeling of toxicity of organic chemicals towards Daphnia magna
  242. Coral: QSAR models for acute toxicity in fathead minnow (Pimephales promelas)
  243. CORAL: the prediction of biodegradation of organic compounds with optimal SMILES-based descriptors
  244. SMILES-based QSAR Approaches for Carcinogenicity and Anticancer Activity: Comparison of Correlation Weights for Identical SMILES Attributes
  245. Comparison of SMILES and molecular graphs as the representation of the molecular structure for QSAR analysis for mutagenic potential of polyaromatic amines
  246. SMILES-based optimal descriptors: QSAR modeling of estrogen receptor binding affinity by correlation balance
  247. QSAR modeling of anxiolytic activity taking into account the presence of keto- and enol-tautomers by balance of correlations with ideal slopes
  248. CORAL: Quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats
  249. coral Software: QSAR for Anticancer Agents
  250. CORAL: Building up the model for bioconcentration factor and defining it’s applicability domain
  251. Simplified Molecular Input-Line Entry System and International Chemical Identifier in the QSAR Analysis of Styrylquinoline Derivatives as HIV-1 Integrase Inhibitors
  252. A first real nano-QSAR model to predict toxicity of metal oxide nanomaterials
  253. Improved model for fullerene C60 solubility in organic solvents based on quantum-chemical and topological descriptors
  254. Co-evolutions of correlations for QSAR of toxicity of organometallic and inorganic substances: An unexpected good prediction based on a model that seems untrustworthy
  255. QSAR modelling toxicity toward rats of inorganic substances by means of CORAL
  256. Analysis of the co-evolutions of correlations as a tool for QSAR-modeling of carcinogenicity: an unexpected good prediction based on a model that seems untrustworthy
  257. A new bioconcentration factor model based on SMILES and indices of presence of atoms
  258. SMILES-based optimal descriptors: QSAR modeling of carcinogenicity by balance of correlations with ideal slopes
  259. QSAR modeling of measured binding affinity for fullerene-based HIV-1 PR inhibitors by CORAL
  260. InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance
  261. QSPR modeling of octanol/water partition coefficient of antineoplastic agents by balance of correlations
  262. CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives
  263. QSPR modelling of normal boiling points and octanol/water partition coefficient for acyclic and cyclic hydrocarbons using SMILES-based optimal descriptors
  264. QSPR modeling of enthalpies of formation for organometallic compounds by SMART-based optimal descriptors
  265. QSAR analysis of 1,4-dihydro-4-oxo-1-(2-thiazolyl)-1,8-naphthyridines exhibiting anticancer activity by optimal SMILES-based descriptors
  266. QSAR modelling of the toxicity to Tetrahymena pyriformis by balance of correlations
  267. Use of the international chemical identifier for constructing QSPR-model of normal boiling points of acyclic carbonyl substances
  268. Additive SMILES-Based Carcinogenicity Models: Probabilistic Principles in the Search for Robust Predictions
  269. QSPR modeling bioconcentration factor (BCF) by balance of correlations
  270. QSAR-modeling of toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors
  271. Simplified Molecular Input Line Entry System-Based Optimal Descriptors: Quantitative Structure-Activity Relationship Modeling Mutagenicity of Nitrated Polycyclic Aromatic Hydrocarbons
  272. Erratum
  273. QSAR Modelling for Mutagenic Potency of Heteroaromatic Amines by Optimal SMILES-based Descriptors
  274. QSAR modelling of carcinogenicity by balance of correlations
  275. Additive InChI-based optimal descriptors: QSPR modeling of fullerene C 60 solubility in organic solvents
  276. SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations
  277. QSPR modelling of the octanol/water partition coefficient of organometallic substances by optimal SMILES-based descriptors
  278. QSPR modeling of octanol water partition coefficient of platinum complexes by InChI-based optimal descriptors
  279. QSPR modeling for enthalpies of formation of organometallic compounds by means of SMILES-based optimal descriptors
  280. QSAR modeling of acute toxicity by balance of correlations
  281. Multiplicative SMILES-based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents
  282. Multiple Linear Regression Analysis and Optimal Descriptors: Predicting the Cholesteryl Ester Transfer Protein Inhibition Activity
  283. Additive SMILES-based optimal descriptors in QSAR modelling bee toxicity: Using rare SMILES attributes to define the applicability domain
  284. QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES
  285. New Approach to QSPR Modeling of Fullerene C60 Solubility in Organic Solvents: An Application of SMILES-Based Optimal Descriptors
  286. Predicting thermal conductivity of nanomaterials by correlation weighting technological attributes codes
  287. Additive SMILES based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents
  288. SMILES in QSPR/QSAR Modeling: Results and Perspectives
  289. QSPR study on solubility of fullerene C60 in organic solvents using optimal descriptors calculated with SMILES
  290. QSAR Modeling of Acute Toxicity for Nitrobenzene Derivatives Towards Rats: Comparative Analysis by MLRA and Optimal Descriptors
  291. Optimisation of correlation weights of SMILES invariants for modelling oral quail toxicity
  292. Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector
  293. QSAR Modeling of PeripheralVersus Central Benzodiazepine Receptor Binding Affinity of 2-Phenylimidazo[1,2-a]pyridineacetamides using Optimal Descriptors Calculated with SMILES
  294. SMILES as an alternative to the graph in QSAR modelling of bee toxicity
  295. Characterization of chemical structures
  296. Results of DEMETRA models
  297. A new approach to the characterization of nanomaterials: Predicting Young’s modulus by correlation weighting of nanomaterials codes
  298. QSPR modeling of the half-wave potentials of benzoxazines by optimal descriptors calculated with the SMILES
  299. Comparison of QSPR models of octanol/water partition coefficient for vitamins and non vitamins
  300. QSPR modeling mineral crystal lattice energy by optimal descriptors of the graph of atomic orbitals
  301. Correlation weighting of valence shells in QSAR analysis of toxicity
  302. QSAR models for Daphnia toxicity of pesticides based on combinations of topological parameters of molecular structures
  303. QSAR models of quail dietary toxicity based on the graph of atomic orbitals
  304. QSPR-modeling of oligophenylene melting points
  305. Improved QSAR modeling of anti-HIV-1 acivities by means of the optimized correlation weights of local graph invariants
  306. QSAR of the testosterone binding globulin affinity by means of correlation weighting of local invariants of the graph of atomic orbitals
  307. QSPR Modeling of Gibbs Free Energy of Organic Compounds by Weighting of Nearest Neighboring Codes
  308. QSPR modeling of the water solubility of diverse functional aliphatic compounds by optimization of correlation weights of local graph invariants
  309. Graph of atomic orbitals and the molecular structure-descriptors based on it
  310. QSPR Calculation of Normal Boiling Points of Organic Molecules Based on the Use of Correlation Weighting of Atomic Orbitals with Extended Connectivity of Zero- and First-Order Graphs of Atomic Orbitals
  311. Special Issue on Flexible Molecular Descriptors
  312. Nearest neighboring code and hydrogen bond index in labeled hydrogen-filled graph and graph of atomic orbitals: application to model of normal boiling points of haloalkanes
  313. QSPR Modeling of the Reactivity Parameters of Monomers in Radical Copolymerizations
  314. QSPR Modeling of Complex Stability by Correlation Weighing of the Topological and Chemical Invariants of Molecular Graphs
  315. QSAR Modeling ANTI-HIV-1 Activities by Optimization of Correlation Weights of Local Graph Invariants
  316. QSPR modeling of vitrification temperatures for polyarylene oxides
  317. QSAR modelling of aldehyde toxicity against a protozoan, Tetrahymena pyriformis by optimization of correlation weights of nearest neighboring codes
  318. QSAR modelling of aldehyde toxicity by means of optimisation of correlation weights of nearest neighbouring codes
  319. QSPR Modeling of Lipid-Water Partition Coefficient by Optimization of Correlation Weights of Local Graph Invariants.
  320. QSPR MODELING OF ENTHALPIES OF FORMATION FROM ELEMENTS OF COORDINATION COMPOUNDS BY CORRELATION WEIGHTING OF NEAREST NEIGHBORING CODES
  321. Prediction of alkane enthalpies by means of correlation weighting of Morgan extended connectivity in molecular graphs
  322. QSPR Modeling of Lipid-Water Partition Coefficient by Optimization of Correlation Weights of Local Graph Invariants
  323. QSPR modeling aqueous solubility of polychlorinated biphenyls by optimization of correlation weights of local and global graph invariants
  324. QSPR modeling the aqueous solubility of alcohols by optimization of correlation weights of local graph invariants
  325. An Improved QSPR Modeling of Hydrocarbon Dipole Moments
  326. Comparison of QSAR models of anti-HIV-1 potencies based on labeled hydrogen filled graph and graph of atomic orbitals
  327. QSAR study of the toxic action of aliphatic compounds to the bacteria Vibrio fisheri based on correlation weighting of local graph invariants
  328. QSPR modeling of alkanes properties based on graph of atomic orbitals
  329. QSPR modeling of cycloalkanes properties by correlation weighting of extended graph valence shells
  330. Prediction of Aquatic Toxicity: Use of Optimization of Correlation Weights of Local Graph Invariants
  331. QSAR modeling of dihydrofolate reductase inhibitory activity by correlation weighting of nearest neighboring codes
  332. Improved QSPR analysis of standard entropy of acyclic and aromatic compounds using optimized correlation weights of linear graph invariants
  333. 3D and 4D molecular models derived from the ideal symmetry method: prediction of alkanes normal boiling points
  334. Modeling of acyclic carbonyl compounds normal boiling points by correlation weighting of nearest neighboring codes
  335. QSAR modeling of toxicity on optimization of correlation weights of Morgan extended connectivity
  336. Calculation of pK values of flavylium salts from the optimization of correlation weights of local graph invariants
  337. Improved molecular descriptors to calculate boiling points based on the optimization of correlation weights of local graph invariants
  338. Maximum topological distance-based indices as molecular descriptors for QSPR. 3 ? Calculation of the hydrophobicity of polyaromatic hydrocarbons
  339. Modeling of lipophilicity by means of correlation weighting of local graph invariants
  340. Prediction of heteroaromatic amine mutagenicity by means of correlation weighting of atomic orbital graphs of local invariants
  341. Maximum topological distances based indices as molecular descriptors for QSPR
  342. Maximum topological distances based indices as molecular descriptors for QSPR. Part 1. Application to alkyl benzenes boiling points
  343. Calculation of total molecular electronic energies from Correlation Weighting of Local Graph Invariants
  344. QSPR/QSAR Analyses by Means of the CORAL Software
  345. An Effective Visualization and Analysis Method for Edge Measurement
  346. QSPR/QSAR Analyses by Means of the CORAL Software
  347. Quasi-SMILES for Nano-QSAR Prediction of Toxic Effect of Al2O3 Nanoparticles