All Stories

  1. Combined Machine Learning, Computational, and Experimental Analysis of the Iridium(III) Complexes with Red to Near-Infrared Emission
  2. Cheminformatics and Machine Learning Approaches to Assess Aquatic Toxicity Profiles of Fullerene Derivatives
  3. Stability Constant and Potentiometric Sensitivity of Heavy Metal–Organic Fluorescent Compound Complexes: QSPR Models for Prediction and Design of Novel Coumarin-like Ligands
  4. A Quantitative Structure - Permittivity Relationship Study of a Series of Polymers
  5. Development of Activity Rules and Chemical Fragment Design for In Silico Discovery of AChE and BACE1 Dual Inhibitors against Alzheimer’s Disease
  6. Structural Features Promoting Photocatalytic Degradation of Contaminants of Emerging Concern: Insights into Degradation Mechanism Employing QSA/PR Modeling
  7. Using machine learning algorithms to predict the activity of fullerene nanoparticles
  8. In Silico Prediction of the Toxicity of Nitroaromatic Compounds: Application of Ensemble Learning QSAR Approach
  9. Combined Machine Learning, Computational and Experimental Analysis of the Iridium(III) Complexes with Red to Near-IR Emission
  10. The Hydrolysis Rate of Paraoxonase-1 Q and R Isoenzymes: An In Silico Study Based on In Vitro Data
  11. Machine Learning Study of Metabolic NetworksvsChEMBL Data of Antibacterial Compounds
  12. Reactive Molecular Dynamics Study of Hygrothermal Degradation of Crosslinked Epoxy Polymers
  13. Molecular Dynamics Study of the Photodegradation of Polymeric Chains
  14. Synergistic Behavior of Plant Proteins and Biobased Latexes in Bioplastic Food Packaging Materials: Experimental and Machine Learning Study
  15. Experimental and Simulation Studies on Nonwoven Polypropylene–Nitrile Rubber Blend: Recycling of Medical Face Masks to an Engineering Product
  16. Machine Learning Analysis of α-amylase Inhibitors
  17. Hot Carrier Dynamics at Ligated Silicon(111) Surfaces: A Computational Study
  18. Computational Protein–Ligand Docking and Experimental Study of Bioplastic Films from Soybean Protein, Zein, and Natural Modifiers
  19. Predicting glass transition of amorphous polymers by application of cheminformatics and molecular dynamics simulations
  20. Determining the Activity of Fullerene Nanoparticles Using QSAR Models
  21. Mathematical modeling of refractive index based on machine learning (kNN-QSPR) method
  22. Preparation and Characterization of Inclusion Complexes of β-Cyclodextrin and Phenolics from Wheat Bran by Combination of Experimental and Computational Techniques
  23. Detection of macromolecular inversion–induced structural changes in osteosarcoma cells by FTIR microspectroscopy
  24. A Refractive Index Study of a Diverse Set of Polymeric Materials by QSPR with Quantum-Chemical and Additive Descriptors
  25. Structure-Hepatoprotective Activity Relationship Study of Iridoids
  26. A Comprehensive Cheminformatics Analysis of Structural Features Affecting the Binding Activity of Fullerene Derivatives
  27. Ecotoxicological QSAR Modeling of Nanomaterials: Methods in 3D-QSARs and Combined Docking Studies for Carbon Nanostructures
  28. QSAR/QSPR in Polymers
  29. Descriptors in Nano-QSAR/QSPR Modeling
  30. Comparison of the molecular descriptors efficiency in modeling the structure-activity relationship
  31. Iridoid glucosides and triterpene acids from Phlomis linearifolia, growing in Uzbekistan and its hepatoprotective activity
  32. Combined computational and experimental study on the inclusion complexes of β-cyclodextrin with selected food phenolic compounds
  33. Experimental and Computational Study on the Inclusion Complexes of β-Cyclodextrin with Selected Food Phenolic Compounds
  34. Modeling of Glass Transition Temperatures for Polymeric Coating Materials: Application of QSPR Mixture‐based Approach
  35. Key structural features promoting radical driven degradation of emerging contaminants in water
  36. A chemoinformatics approach for the characterization of hybrid nanomaterials: safer and efficient design perspective
  37. Soysome: A Surfactant-Free, Fully Biobased, Self-Assembled Platform for Nanoscale Drug Delivery Applications
  38. QSPR Modeling of the Refractive Index for Diverse Polymers Using 2D Descriptors
  39. Experimental and Computational Study on the Inclusion Complexes of β-Cyclodextrin with Selected Food Phenolic Compounds
  40. Chemometric modeling of refractive index of polymers using 2D descriptors: A QSPR approach
  41. A computational structure-property relationship study of glass transition temperatures for a diverse set of polymers
  42. AOP degradation of emerging contaminants in water: Prediction of second order kinetics by QSPR modeling
  43. How the toxicity of nanomaterials towards different species could be simultaneously evaluated: a novel multi-nano-read-across approach
  44. Nano-QSAR modeling for ecosafe design of heterogeneous TiO2-based nano-photocatalysts
  45. Carbon Nanotubes’ Effect on Mitochondrial Oxygen Flux Dynamics: Polarography Experimental Study and Machine Learning Models using Star Graph Trace Invariants of Raman Spectra
  46. Refractive indices of diverse data set of polymers: A computational QSPR based study
  47. How toxicity of nanomaterials towards different species could be simultaneously evaluated: Novel multi-nano-read-across approach
  48. Photoinduced Charge Transfer versus Fragmentation Pathways in Lanthanum Cyclopentadienyl Complexes
  49. Photofragmentation of Tetranitromethane: Spin-Unrestricted Time-Dependent Excited-State Molecular Dynamics
  50. The way to cover prediction for cytotoxicity for all existing nano-sized metal oxides by using neural network method
  51. In vivo toxicity of nitroaromatics: A comprehensive quantitative structure-activity relationship study
  52. Nanoparticles mutagenicity: search for matches and potential limitations of Comet assay and Ames test
  53. Polymer Coating Materials and Their Fouling Release Activity: A Cheminformatics Approach to Predict Properties
  54. Recent Developments in 3D QSAR and Molecular Docking Studies of Organic and Nanostructures
  55. Exploring Simple, Interpretable, and Predictive QSPR Model of Fullerene C60 Solubility in Organic Solvents
  56. Inhibitors or Toxins? A Computational Study of 169 Fullerene Derivatives with 1200 Proteins.
  57. Synthesis of 6-N-R-Tetrazolo[1,5-c]quinazolin-5(6H)-ones and Their Anticancer Activity
  58. Application of ligand- and receptor-based approaches for prediction of the HIV-RT inhibitory activity of fullerene derivatives
  59. Estimation of melting points of large set of persistent organic pollutants utilizing QSPR approach
  60. Recent Developments in 3D QSAR and Molecular Docking Studies of Organic and Nanostructures
  61. Modeling of mass spectra using molecular dynamics (MD) and cheminformatics approaches
  62. Prediction of key structural features responsible for aromaticity of single-benzene ring pollutants and their photooxidative intermediates
  63. Reliable but Timesaving: In Search of an Efficient Quantum-chemical Method for the Description of Functional Fullerenes
  64. Amino substituted nitrogen heterocycle ureas as kinase insert domain containing receptor (KDR) inhibitors: Performance of structure–activity relationship approaches
  65. Modeling the Dispersibility of Single Walled Carbon Nanotubes in Organic Solvents by Quantitative Structure-Activity Relationship Approach
  66. Novel Predictive Model for Zeta Potential of Metal Oxide Nanoparticles
  67. Computationally confirmed set of amino acids that able to construct all possible proteins
  68. Genotoxicity of metal oxide nanomaterials - review
  69. Correction: Genotoxicity of metal oxide nanomaterials: review of recent data and discussion of possible mechanisms
  70. Novel Causal Inference Methods applied to assess the nano-QSAR Models
  71. Novel approach for efficient predictions properties of large pool of nanomaterials based on limited set of species: nano-read-across
  72. Modeling of photooxidative degradation of aromatics in water matrix; combination of mechanistic and structural-relationship approach
  73. AconitumandDelphiniumDiterpenoid Alkaloids of Local Anesthetic Activity: Comparative QSAR Analysis Based on GA-MLRA/PLS and Optimal Descriptors Approach
  74. Cytotoxicity Mechanisms of metal oxides nanoparticles: Nano-QSAR studies
  75. Toll-like receptors recognize CNTs and C60 fullerenes as pathogens, activate immune protection
  76. Advances in In Silico Research on Nerve Agents
  77. From basic physics to mechanisms of toxicity: the “liquid drop” approach applied to develop predictive classification models for toxicity of metal oxide nanoparticles
  78. A study of fullerene derivatives to predict their biological activity by computational methods.
  79. Advancing risk assessment of engineered nanomaterials: Application of computational approaches
  80. Metal Oxide Nanoparticles: Size-Dependence of Quantum-Mechanical Properties
  81. Metal Oxide Nanoparticles: Size-Dependence of Quantum-Mechanical Properties
  82. CORAL: Binary Classifications (Active/Inactive) for Liver-Related Adverse Effects of Drugs
  83. Structures and Stabilities: Quantum-Chemical Study of Aun (n = 2-2016) Nanoclusters by Extended Huckel and DFT Approaches
  84. Structures and Stabilities: Quantum-Chemical Study of Aun (n = 2-2016) Nanoclusters by Extended Huckel and DFT Approaches
  85. Coral: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical
  86. QSAR models for ACE-inhibitor activity of tri-peptides based on representation of the molecular structure by graph of atomic orbitals and SMILES
  87. Room temperature synthesis of PbSe quantum dots in aqueous solution: stabilization by interactions with ligands
  88. Chapter 10. Nano-QSAR: Advances and Challenges
  89. Use of quantitative structure–enantioselective retention relationship for the liquid chromatography chiral separation prediction of the series of pyrrolidin‐2‐one compounds
  90. Structure–Activity Relationship Investigations Of Leishmanicidal N‐Benzylcytisine Derivatives
  91. A first real nano-QSAR model to predict toxicity of metal oxide nanomaterials
  92. Improved model for fullerene C60 solubility in organic solvents based on quantum-chemical and topological descriptors
  93. Aconitum and Delphinium alkaloids of curare-like activity. QSAR analysis and molecular docking of alkaloids into AChBP
  94. Choosing safe dispersing media for C60 fullerenes by using cytotoxicity tests on the bacterium Escherichia coli
  95. QSAR modeling of acute toxicity on mammals caused by aromatic compounds: the case study using oral LD50 for rats
  96. Prediction of rate constants for radical degradation of aromatic pollutants in water matrix: A QSAR study
  97. Estrogen activity of terpenoids from plants of the genus Ferula
  98. QSAR modeling of acute toxicity by balance of correlations
  99. Multiplicative SMILES-based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents
  100. Aconitum and Delphinium alkaloids
  101. Multiple Linear Regression Analysis and Optimal Descriptors: Predicting the Cholesteryl Ester Transfer Protein Inhibition Activity
  102. Antiparasitic activity of certain isoquinoline alkaloids and their hypothetical complexes with oligonucleotides
  103. Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na+ channels
  104. Structure‐hepatoprotective activity relationship study of sesquiterpene lactones: A QSAR analysis
  105. New Approach to QSPR Modeling of Fullerene C60 Solubility in Organic Solvents: An Application of SMILES-Based Optimal Descriptors
  106. Molecular modelling and QSAR analysis of the estrogenic activity of terpenoids isolated fromFerulaplants
  107. Additive SMILES based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents
  108. QSAR Modeling of Acute Toxicity for Nitrobenzene Derivatives Towards Rats: Comparative Analysis by MLRA and Optimal Descriptors
  109. Structure-toxicity relationships of nitroaromatic compounds
  110. A Quantitative Structure‐Activity Relationship (QSAR) Study of the Antioxidant Activity of Flavonoids
  111. Synthesis, Tautomeric States and Crystal Structure of (Z)-Ethyl 2-Cyano-2-(3H-Quinazoline-4-ylidene) Acetate and (Z)-Ethyl 2-Cyano-2-(2-Methyl-3H-Quinazoline-4-ylidene) Acetate
  112. QSAR Analysis of the Structure—Toxicity Relationship of Aconitum and Delphinium Diterpene Alkaloids
  113. Alkaloids Toxicity Prediction
  114. Diterpenoids ofPulicaria salviifolia IV. Structures of salvicinolide and salvicinolin
  115. Investigation of the spatial structure of the sesquiterpene lactone hanphyllin by1H NMR spectroscopy using the shift reagent Eu(FOD)3
  116. Nanoparticles
  117. Nanoparticles
  118. QSPR/QSAR Analyses by Means of the CORAL Software
  119. QSPR/QSAR Analyses by Means of the CORAL Software