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Q-RASAR
The quantitative Read-Across Structure-Activity Relationship (q-RASAR) concept has been developed by thDTC Laboratory, Jadavpur Universityby merging Read-Across and QSAR. It is a statistical modeling approach that uses the similarity and error-based measures as descriptors in addition to the usual structural and physicochemical descriptors, and it has been shown to enhance the external predictivity of QSAR/QSPR models. The novel quantitative read-across structure-activity relationship (q-RASAR) approach combines the advantages of both QSAR and read-across, thus resulting in enhanced predictivity for the same level of chemical information used. This approach utilizes similarity-based considerations yet can generate simple, interpretable, and transferable models. This approach may be used for any type of structural and physicochemical descriptors and with any modeling algorithms.The q-RASAR approachhas been used by different research groups for different endpoints. Among different ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
ARKA Descriptors In QSAR
One of the most commonly used in silico approaches for assessing new molecules' activity/property/toxicity is the Quantitative Structure-Activity/Property/Toxicity Relationship ( QSAR/QSPR/QSTR), which generates predictive models for efficiently predicting query compounds . QSAR/QSPR/QSTR uses numerical chemical information in the form of molecular descriptors and correlates these to the response activity/property/toxicity using statistical techniques. While QSAR is essentially a similarity-based approach, the occurrence of activity/property cliffs may greatly reduce the predictive accuracy of the developed models. The novel Arithmetic Residuals in K-groups Analysis (ARKA) approach is a supervised dimensionality reduction technique developed by thDTC Laboratory Jadavpur University that can easily identify activity cliffs in a data set. Activity cliffs are similar in their structures but differ considerably in their activity. The basic idea othe ARKA descriptorsis to group the conven ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Statistical Modeling
A statistical model is a mathematical model that embodies a set of statistical assumptions concerning the generation of sample data (and similar data from a larger population). A statistical model represents, often in considerably idealized form, the data-generating process. When referring specifically to probabilities, the corresponding term is probabilistic model. All statistical hypothesis tests and all statistical estimators are derived via statistical models. More generally, statistical models are part of the foundation of statistical inference. A statistical model is usually specified as a mathematical relationship between one or more random variables and other non-random variables. As such, a statistical model is "a formal representation of a theory" ( Herman Adèr quoting Kenneth Bollen). Introduction Informally, a statistical model can be thought of as a statistical assumption (or set of statistical assumptions) with a certain property: that the assumption allows u ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Physicochemical
Physical chemistry is the study of macroscopic and microscopic phenomena in chemical systems in terms of the principles, practices, and concepts of physics such as motion, energy, force, time, thermodynamics, quantum chemistry, statistical mechanics, analytical dynamics and chemical equilibria. Physical chemistry, in contrast to chemical physics, is predominantly (but not always) a supra-molecular science, as the majority of the principles on which it was founded relate to the bulk rather than the molecular or atomic structure alone (for example, chemical equilibrium and colloids). Some of the relationships that physical chemistry strives to understand include the effects of: # Intermolecular forces that act upon the physical properties of materials ( plasticity, tensile strength, surface tension in liquids). # Reaction kinetics on the rate of a reaction. # The identity of ions and the electrical conductivity of materials. # Surface science and electrochemistry of cell membr ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Toxicology
Toxicology is a scientific discipline, overlapping with biology, chemistry, pharmacology, and medicine, that involves the study of the adverse effects of chemical substances on living organisms and the practice of diagnosing and treating exposures to toxins and toxicants. The relationship between dose and its effects on the exposed organism is of high significance in toxicology. Factors that influence chemical toxicity include the dosage, duration of exposure (whether it is acute or chronic), route of exposure, species, age, sex, and environment. Toxicologists are experts on poisons and poisoning. There is a movement for evidence-based toxicology as part of the larger movement towards evidence-based practices. Toxicology is currently contributing to the field of cancer research, since some toxins can be used as drugs for killing tumor cells. One prime example of this is ribosome-inactivating proteins, tested in the treatment of leukemia. The word ''toxicology'' () ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Materials Science
Materials science is an interdisciplinary field of researching and discovering materials. Materials engineering is an engineering field of finding uses for materials in other fields and industries. The intellectual origins of materials science stem from the Age of Enlightenment, when researchers began to use analytical thinking from chemistry, physics, and engineering to understand ancient, phenomenological observations in metallurgy and mineralogy. Materials science still incorporates elements of physics, chemistry, and engineering. As such, the field was long considered by academic institutions as a sub-field of these related fields. Beginning in the 1940s, materials science began to be more widely recognized as a specific and distinct field of science and engineering, and major technical universities around the world created dedicated schools for its study. Materials scientists emphasize understanding how the history of a material (''processing'') influences its struc ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Medicinal Chemistry
Medicinal or pharmaceutical chemistry is a scientific discipline at the intersection of chemistry and pharmacy involved with drug design, designing and developing pharmaceutical medication, drugs. Medicinal chemistry involves the identification, synthesis and development of new chemical entity, new chemical entities suitable for therapeutic use. It also includes the study of existing drugs, their biological properties, and their quantitative structure-activity relationships (QSAR). Medicinal chemistry is a highly interdisciplinary science combining organic chemistry with biochemistry, computational chemistry, pharmacology, molecular biology, statistics, and physical chemistry. Compounds used as medicines are most often organic compounds, which are often divided into the broad classes of Small molecule, small organic molecules (e.g., atorvastatin, fluticasone, clopidogrel) and "biologic medical product, biologics" (infliximab, erythropoietin, insulin glargine), the latter of whic ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Food Science
Food science (or bromatology) is the basic science and applied science of food; its scope starts at overlap with agricultural science and nutritional science and leads through the scientific aspects of food safety and food processing, informing the development of food technology. Food science brings together multiple scientific disciplines. It incorporates concepts from fields such as chemistry, physics, physiology, microbiology, and biochemistry. Food technology incorporates concepts from chemical engineering, for example. Activities of food scientists include the development of new food products, design of processes to produce these foods, choice of packaging materials, shelf-life studies, sensory evaluation of products using survey panels or potential consumers, as well as microbiological and chemical testing. Food scientists may study more fundamental phenomena that are directly linked to the production of food products and its properties. Definition The Institute of Fo ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Nanotechnology
Nanotechnology is the manipulation of matter with at least one dimension sized from 1 to 100 nanometers (nm). At this scale, commonly known as the nanoscale, surface area and quantum mechanical effects become important in describing properties of matter. This definition of nanotechnology includes all types of research and technologies that deal with these special properties. It is common to see the plural form "nanotechnologies" as well as "nanoscale technologies" to refer to research and applications whose common trait is scale. An earlier understanding of nanotechnology referred to the particular technological goal of precisely manipulating atoms and molecules for fabricating macroscale products, now referred to as molecular nanotechnology. Nanotechnology defined by scale includes fields of science such as surface science, organic chemistry, molecular biology, semiconductor physics, energy storage, engineering, microfabrication, and molecular engineering. The associated rese ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Agricultural Sciences
Agricultural science (or agriscience for short) is a broad multidisciplinary field of biology that encompasses the parts of exact, natural, economic and social sciences that are used in the practice and understanding of agriculture. Professionals of the agricultural science are called agricultural scientists or agriculturists. History In the 18th century, Johann Friedrich Mayer conducted experiments on the use of gypsum (hydrated calcium sulfate) as a fertilizer.John Armstrong, Jesse Buel. ''A Treatise on Agriculture, The Present Condition of the Art Abroad and at Home, and the Theory and Practice of Husbandry. To which is Added, a Dissertation on the Kitchen and Garden.'' 1840. p. 45. In 1843, John Bennet Lawes and Joseph Henry Gilbert began a set of long-term field experiments at Rothamsted Research in England, some of which are still running as of 2018. In the United States, a scientific revolution in agriculture began with the Hatch Act of 1887, which used the ter ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
