p-σ-π Analysis. A Method for the Correlation of Biological Activity and Chemical Structure

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2. RESIDUE-BASED INTERPRETATION OF TOXICITY AND BIOCONCENTRATION QSARs FROM AQUATIC BIOASSAYS: NEUTRAL NARCOTIC ORGANICS
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4. Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)
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5. The linear free-energy relation between partition coefficients and the binding, and conformational perturbation of macromolecules by small organic compounds
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6. Multi-dimensional QSAR in drug discovery
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7. Approaches to SAR in carcinogenesis and mutagenesis. Prediction of carcinogenicity/mutagenicity using MULTI-CASE
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8. Towards accurate free energy calculations in ligand protein-binding studies.
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9. Quantitative structure–activity relationship (QSAR) studies as strategic approach in drug discovery
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10. Recent Advances in Fragment-Based QSAR and Multi-Dimensional QSAR Methods
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11. The Hydrophobic Effects: Our Current Understanding
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12. Quantitative structure-retention relationships
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17. Quantitative structure-pharmacokinetic relationships and drug design
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18. How important is to detect systematic error in predictions and understand statistical applicability domain of QSAR models?
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19. Use of SAR in computer-assited prediction of carcinogenicity and mutagenicity of chemicals by the TOPKAT program
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20. Measurement of hydrophobicity, surface activity, local anaesthesia, and myocardial conduction velocity as quantitative parameters of the non-specific membrane affinity of nine ?-adrenergic blocking agents
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21. LKP Model of the Inhibition Mechanism of Thiourea Compounds
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22. The impact of lipophilicity on environmental processes, drug delivery and bioavailability of food components
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23. The solubilities of seven gases in olive oil with references to theories of transport through the cell membrane
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24. Herbicides in Photosynthesis Research
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25. The Knowledge-Gradient Algorithm for Sequencing Experiments in Drug Discovery
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26. Alternative Measures of Lipophilicity: From Octanol–Water Partitioning to IAM Retention
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28. Glossary of terms used in computational drug design (IUPAC Recommendations 1997)
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29. Partitioning and Lipophilicity in Quantitative Structure-Activity Relationships
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30. Molecular fingerprint-based artificial neural networks QSAR for ligand biological activity predictions
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31. Concepts and applications of chemical fingerprint for hit and lead screening
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32. Studies on the mechanism of acute toxicity of nitriles in mice
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33. Comparative toxic and genotoxic effects of chloroacetanilides, formamidines and their degradation products on Vibrio fischeri and Chironomus riparius
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34. General Approach for the Estimation of Octanol/Water Partition Coefficient by Reversed-Phase High-Performance Liquid Chromatography
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35. Microscopic Structure and Solvation in Dry and Wet Octanol
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36. Isosterism and bioisosterism in drug design
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41. Quantitative structure-activity relationships in fish toxicity studies Part 2: The influence of pH on the QSAR of chlorophenols
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42. Carbonic anhydrase inhibitors – Part 57: Quantum chemical QSAR of a group of 1,3,4-thiadiazole- and 1,3,4-thiadiazoline disulfonamides with carbonic anhydrase inhibitory properties
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43. Solvation in octanol: parametrization of the continuum MST model
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44. COMPOUNDS DESIGNED TO FIT A SITE OF KNOWN STRUCTURE IN HUMAN HAEMOGLOBIN
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45. Lipophilicity and biomimetic properties measured by HPLC to support drug discovery
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46. Cell surface properties of organic solvent-tolerant mutants of Escherichia coli K-12
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47. 1-Octanol/Water Partition Coefficients of n-Alkanes from Molecular Simulations of Absolute Solvation Free Energies
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49. Quantitative structure–activity relationship: promising advances in drug discovery platforms
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50. Methods for Applying the Quantitative Structure-Activity Relationship Paradigm
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51. In silico approaches and tools for the prediction of drug metabolism and fate: A review
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52. A relationship between the retention indices on nematic and isotropic phases and the shape of polycyclic aromatic hydrocarbons
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53. Quantitative structure-activity relationships and mixture toxicity studies of chloro- and alkylanilines at an acute lethal toxicity level to the guppy (Poecilia reticulata)
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54. Biorational Control of Arthropod Pests
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55. Chemoinformatics as a Theoretical Chemistry Discipline
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56. Towards predictable transmembrane transport: QSAR analysis of anion binding and transport
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57. Molecular optimization by capturing chemist’s intuition using deep neural networks
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59. Novel Method for Determination of Partition Coefficients of Penicillins and Cephalosporins by High-pressure Liquid Chromatography
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60. History of Quantitative Structure–Activity Relationships
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61. Lipophilicity and biomimetic properties to support drug discovery
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62. On computation of optimal parameters for multivariate analysis of structure‐property relationship
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63. Correlation of serum binding of penicillins with partition coefficients
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64. Effects of Ring Substituents on the Activity of Phenols as Inhibitors and Uncouplers of Mitochondrial Respiration
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65. Current approaches for choosing feature selection and learning algorithms in quantitative structure–activity relationships (QSAR)
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66. What has computer-aided molecular design ever done for drug discovery?
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67. Relationships between structure and high-throughput screening permeability of diverse drugs with artificial membranes: Application to prediction of Caco-2 cell permeability
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68. Factors that influence tadpole narcosis. An LFER analysis
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82. Influence of chlorine substituents on biological activity of chemicals: a review
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95. Inhibition of Steel Corrosion in HCl by Derivatives of Cinnamaldehyde
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98. Modeling corrosion inhibition of iron in acid medium by genetic function approximation method: A QSAR model
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