Interpretation of Quantitative Structure-Property and -Activity Relationships
نویسندگان
چکیده
The potential utility of data reduction methods (e.g. principal component analysis) for the analysis of matrices assembled from the related properties of large sets of compounds is discussed by reference to results obtained from solvent polarity scales, ongoing work on solubilities and sweetness properties, and proposed general treatments of toxicities and gas chromatographic retention indices.
منابع مشابه
Quantitative Structure - Activity Relationships Study of Carbonic Anhydrase Inhibitors Using Logistic Regression Model
Binary Logistic Regression (BLR) has been developed as non-linear models to establish quantitative structure- activity relationships (QSAR) between structural descriptors and biochemical activity of carbonic anhydrase inhibitors. Using a training set consisted of 21 compounds with known ki values, the model was trained and tested to solve two-class problems as active or inactive on the basi...
متن کاملApplication of Graph Theory: Relationship of Topological Indices with the Partition Coefficient (logP) of the Monocarboxylic Acids
It is well known that the chemical behavior of a compound is dependent upon the structure of itsmolecules. Quantitative structure – activity relationship (QSAR) studies and quantitative structure –property relationship (QSPR) studies are active areas of chemical research that focus on the nature ofthis dependency. Topological indices are the numerical value associated with chemical constitution...
متن کاملQuantitative Structure-Property Relationship to Predict Quantum Properties of Monocarboxylic Acids By using Topological Indices
Abstract. Topological indices are the numerical value associated with chemical constitution purporting for correlation of chemical structure with various physical properties, chemical reactivity or biological activity. Graph theory is a delightful playground for the exploration of proof techniques in Discrete Mathematics and its results have applications in many areas of sciences. A graph is a ...
متن کاملQuantitative Structure-Activity Relationship Studies of 4-Imidazolyl- 1,4-dihydropyridines as Calcium Channel Blockers
Objective(s): The structure- activity relationship of a series of 36 molecules, showing L-type calcium channel blocking was studied using a QSAR (quantitative structure–activity relationship) method. Materials and Methods: Structures were optimized by the semi-empirical AM1 quantum-chemical method which was also used to find structure-calcium channel blocking activity trends. Several types of ...
متن کاملThree-dimensional quantitative structure activity relationship approach series of 3-Bromo-4-(1-H-3-Indolyl)-2, 5-Dihydro-1H-2, 5- Pyrroledione as antibacterial agents
The use of quantitative structure–activity relationships, since its advent, has becomeincreasingly helpful in understanding many aspects of biochemical interactions in drug research.This approach was utilized to explain the relationship of structure with biological activity ofantibacterial. For the development of new fungicides against, the quantitative structural–activityrelationship (QSAR) an...
متن کاملQSPR models to predict thermodynamic properties of some mono and polycyclic aromatic hydrocarbons (PAHs) using GA-MLR
Quantitative Structure-Property Relationship (QSPR) models for modeling and predicting thermodynamic properties such as the enthalpy of vaporization at standard condition (ΔH˚vap kJ mol-1) and normal temperature of boiling points (T˚bp K) of 57 mono and Polycyclic Aromatic Hydrocarbons (PAHs) have been investigated. The PAHs were randomly separated into 2 groups: training and test sets. A set o...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Journal of chemical information and computer sciences
دوره 41 3 شماره
صفحات -
تاریخ انتشار 2001