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Root Mean Squared Error
The root mean square deviation (RMSD) or root mean square error (RMSE) is either one of two closely related and frequently used measures of the differences between true or predicted values on the one hand and observed values or an estimator on the other. The deviation is typically simply a differences of scalars; it can also be generalized to the vector lengths of a displacement, as in the bioinformatics concept of root mean square deviation of atomic positions. RMSD of a sample The RMSD of a sample is the quadratic mean of the differences between the observed values and predicted ones. These deviations are called '' residuals'' when the calculations are performed over the data sample that was used for estimation (and are therefore always in reference to an estimate) and are called ''errors'' (or prediction errors) when computed out-of-sample (aka on the full set, referencing a true value rather than an estimate). The RMSD serves to aggregate the magnitudes of the errors in ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Estimator
In statistics, an estimator is a rule for calculating an estimate of a given quantity based on Sample (statistics), observed data: thus the rule (the estimator), the quantity of interest (the estimand) and its result (the estimate) are distinguished. For example, the sample mean is a commonly used estimator of the population mean. There are point estimator, point and interval estimators. The point estimators yield single-valued results. This is in contrast to an interval estimator, where the result would be a range of plausible values. "Single value" does not necessarily mean "single number", but includes vector valued or function valued estimators. ''Estimation theory'' is concerned with the properties of estimators; that is, with defining properties that can be used to compare different estimators (different rules for creating estimates) for the same quantity, based on the same data. Such properties can be used to determine the best rules to use under given circumstances. Howeve ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Drug Design
Drug design, often referred to as rational drug design or simply rational design, is the invention, inventive process of finding new medications based on the knowledge of a biological target. The drug is most commonly an organic compound, organic small molecule that activates or inhibits the function of a biomolecule such as a protein, which in turn results in a therapeutic effect, therapeutic benefit to the patient. In the most basic sense, drug design involves the design of molecules that are complementary in shape and electric charge, charge to the biomolecular target with which they interact and therefore will bind to it. Drug design frequently but not necessarily relies on molecular modelling, computer modeling techniques. This type of modeling is sometimes referred to as computer-aided drug design. Finally, drug design that relies on the knowledge of the three-dimensional structure of the biomolecular target is known as structure-based drug design. In addition to small molec ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Proteins
Proteins are large biomolecules and macromolecules that comprise one or more long chains of amino acid residues. Proteins perform a vast array of functions within organisms, including catalysing metabolic reactions, DNA replication, responding to stimuli, providing structure to cells and organisms, and transporting molecules from one location to another. Proteins differ from one another primarily in their sequence of amino acids, which is dictated by the nucleotide sequence of their genes, and which usually results in protein folding into a specific 3D structure that determines its activity. A linear chain of amino acid residues is called a polypeptide. A protein contains at least one long polypeptide. Short polypeptides, containing less than 20–30 residues, are rarely considered to be proteins and are commonly called peptides. The individual amino acid residues are bonded together by peptide bonds and adjacent amino acid residues. The sequence of amino acid ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Protein Structural Alignment
Structural alignment attempts to establish homology between two or more polymer structures based on their shape and three-dimensional conformation. This process is usually applied to protein tertiary structures but can also be used for large RNA molecules. In contrast to simple structural superposition, where at least some equivalent residues of the two structures are known, structural alignment requires no ''a priori'' knowledge of equivalent positions. Structural alignment is a valuable tool for the comparison of proteins with low sequence similarity, where evolutionary relationships between proteins cannot be easily detected by standard sequence alignment techniques. Structural alignment can therefore be used to imply evolutionary relationships between proteins that share very little common sequence. However, caution should be used in using the results as evidence for shared evolutionary ancestry because of the possible confounding effects of convergent evolution by which mul ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Atmosphere
An atmosphere () is a layer of gases that envelop an astronomical object, held in place by the gravity of the object. A planet retains an atmosphere when the gravity is great and the temperature of the atmosphere is low. A stellar atmosphere is the outer region of a star, which includes the layers above the opaque photosphere; stars of low temperature might have outer atmospheres containing compound molecules. The atmosphere of Earth is composed of nitrogen (78%), oxygen (21%), argon (0.9%), carbon dioxide (0.04%) and trace gases. Most organisms use oxygen for respiration; lightning and bacteria perform nitrogen fixation which produces ammonia that is used to make nucleotides and amino acids; plants, algae, and cyanobacteria use carbon dioxide for photosynthesis. The layered composition of the atmosphere minimises the harmful effects of sunlight, ultraviolet radiation, solar wind, and cosmic rays and thus protects the organisms from genetic damage. The curr ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Mathematics
Mathematics is a field of study that discovers and organizes methods, Mathematical theory, theories and theorems that are developed and Mathematical proof, proved for the needs of empirical sciences and mathematics itself. There are many areas of mathematics, which include number theory (the study of numbers), algebra (the study of formulas and related structures), geometry (the study of shapes and spaces that contain them), Mathematical analysis, analysis (the study of continuous changes), and set theory (presently used as a foundation for all mathematics). Mathematics involves the description and manipulation of mathematical object, abstract objects that consist of either abstraction (mathematics), abstractions from nature orin modern mathematicspurely abstract entities that are stipulated to have certain properties, called axioms. Mathematics uses pure reason to proof (mathematics), prove properties of objects, a ''proof'' consisting of a succession of applications of in ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Meteorology
Meteorology is the scientific study of the Earth's atmosphere and short-term atmospheric phenomena (i.e. weather), with a focus on weather forecasting. It has applications in the military, aviation, energy production, transport, agriculture, construction, weather warnings and disaster management. Along with climatology, atmospheric physics and atmospheric chemistry, meteorology forms the broader field of the atmospheric sciences. The interactions between Earth's atmosphere and its oceans (notably El Niño and La Niña) are studied in the interdisciplinary field of hydrometeorology. Other interdisciplinary areas include biometeorology, space weather and planetary meteorology. Marine weather forecasting relates meteorology to maritime and coastal safety, based on atmospheric interactions with large bodies of water. Meteorologists study meteorological phenomena driven by solar radiation, Earth's rotation, ocean currents and other factors. These include everyday ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Mean Absolute Error
In statistics, mean absolute error (MAE) is a measure of Error (statistics), errors between paired observations expressing the same phenomenon. Examples of ''Y'' versus ''X'' include comparisons of predicted versus observed, subsequent time versus initial time, and one technique of measurement versus an alternative technique of measurement. MAE is calculated as the sum of absolute errors (i.e., the Manhattan distance) divided by the sample size:\mathrm = \frac =\frac.It is thus an arithmetic average of the absolute errors , e_i, = , y_i - x_i, , where y_i is the prediction and x_i the true value. Alternative formulations may include relative frequencies as weight factors. The mean absolute error uses the same scale as the data being measured. This is known as a scale-dependent accuracy measure and therefore cannot be used to make comparisons between predicted values that use different scales. The mean absolute error is a common measure of forecast error in time series analysis, s ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Coefficient Of Variation
In probability theory and statistics, the coefficient of variation (CV), also known as normalized root-mean-square deviation (NRMSD), percent RMS, and relative standard deviation (RSD), is a standardized measure of dispersion of a probability distribution or frequency distribution. It is defined as the ratio of the standard deviation \sigma to the mean \mu (or its absolute value, , and often expressed as a percentage ("%RSD"). The CV or RSD is widely used in analytical chemistry to express the precision and repeatability of an assay. It is also commonly used in fields such as engineering or physics when doing quality assurance studies and ANOVA gauge R&R, by economists and investors in economic models, in epidemiology, and in psychology/neuroscience. Definition The coefficient of variation (CV) is defined as the ratio of the standard deviation \sigma to the mean \mu, CV = \frac. It shows the extent of variability in relation to the mean of the population. The coefficien ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantile Function
In probability and statistics, the quantile function is a function Q: ,1\mapsto \mathbb which maps some probability x \in ,1/math> of a random variable v to the value of the variable y such that P(v\leq y) = x according to its probability distribution. In other words, the function returns the value of the variable below which the specified cumulative probability is contained. For example, if the distribution is a standard normal distribution then Q(0.5) will return 0 as 0.5 of the probability mass is contained below 0. The quantile function is also called the percentile function (after the percentile), percent-point function, inverse cumulative distribution function (after the cumulative distribution function or c.d.f.) or inverse distribution function. Definition Strictly increasing distribution function With reference to a continuous and strictly increasing cumulative distribution function (c.d.f.) F_X\colon \mathbb \to ,1/math> of a random variable , the quantile function ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Interquartile Range
In descriptive statistics, the interquartile range (IQR) is a measure of statistical dispersion, which is the spread of the data. The IQR may also be called the midspread, middle 50%, fourth spread, or H‑spread. It is defined as the difference between the 75th and 25th percentiles of the data. To calculate the IQR, the data set is divided into quartiles, or four rank-ordered even parts via linear interpolation. These quartiles are denoted by ''Q''1 (also called the lower quartile), ''Q''2 (the median), and ''Q''3 (also called the upper quartile). The lower quartile corresponds with the 25th percentile and the upper quartile corresponds with the 75th percentile, so IQR = ''Q''3 − ''Q''1. The IQR is an example of a trimmed estimator, defined as the 25% trimmed range, which enhances the accuracy of dataset statistics by dropping lower contribution, outlying points. It is also used as a robust measure of scale It can be clearly visualized by the box on a box plot. Use ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
