Convex polytopeA convex polytope is a special case of a polytope, having the additional property that it is also a convex set contained in the -dimensional Euclidean space . Most texts use the term "polytope" for a bounded convex polytope, and the word "polyhedron" for the more general, possibly unbounded object. Others (including this article) allow polytopes to be unbounded. The terms "bounded/unbounded convex polytope" will be used below whenever the boundedness is critical to the discussed issue.
Projective varietyIn algebraic geometry, a projective variety over an algebraically closed field k is a subset of some projective n-space over k that is the zero-locus of some finite family of homogeneous polynomials of n + 1 variables with coefficients in k, that generate a prime ideal, the defining ideal of the variety. Equivalently, an algebraic variety is projective if it can be embedded as a Zariski closed subvariety of .
Interior-point methodInterior-point methods (also referred to as barrier methods or IPMs) are a certain class of algorithms that solve linear and nonlinear convex optimization problems. An interior point method was discovered by Soviet mathematician I. I. Dikin in 1967 and reinvented in the U.S. in the mid-1980s. In 1984, Narendra Karmarkar developed a method for linear programming called Karmarkar's algorithm, which runs in provably polynomial time and is also very efficient in practice.
Abelian varietyIn mathematics, particularly in algebraic geometry, complex analysis and algebraic number theory, an abelian variety is a projective algebraic variety that is also an algebraic group, i.e., has a group law that can be defined by regular functions. Abelian varieties are at the same time among the most studied objects in algebraic geometry and indispensable tools for much research on other topics in algebraic geometry and number theory. An abelian variety can be defined by equations having coefficients in any field; the variety is then said to be defined over that field.
Loss functionIn mathematical optimization and decision theory, a loss function or cost function (sometimes also called an error function) is a function that maps an event or values of one or more variables onto a real number intuitively representing some "cost" associated with the event. An optimization problem seeks to minimize a loss function. An objective function is either a loss function or its opposite (in specific domains, variously called a reward function, a profit function, a utility function, a fitness function, etc.
Virtual screeningVirtual screening (VS) is a computational technique used in drug discovery to search libraries of small molecules in order to identify those structures which are most likely to bind to a drug target, typically a protein receptor or enzyme. Virtual screening has been defined as "automatically evaluating very large libraries of compounds" using computer programs. As this definition suggests, VS has largely been a numbers game focusing on how the enormous chemical space of over 1060 conceivable compounds can be filtered to a manageable number that can be synthesized, purchased, and tested.
Convex functionIn mathematics, a real-valued function is called convex if the line segment between any two distinct points on the graph of the function lies above the graph between the two points. Equivalently, a function is convex if its epigraph (the set of points on or above the graph of the function) is a convex set. A twice-differentiable function of a single variable is convex if and only if its second derivative is nonnegative on its entire domain.
SimplexIn geometry, a simplex (plural: simplexes or simplices) is a generalization of the notion of a triangle or tetrahedron to arbitrary dimensions. The simplex is so-named because it represents the simplest possible polytope in any given dimension. For example, a 0-dimensional simplex is a point, a 1-dimensional simplex is a line segment, a 2-dimensional simplex is a triangle, a 3-dimensional simplex is a tetrahedron, and a 4-dimensional simplex is a 5-cell. Specifically, a k-simplex is a k-dimensional polytope which is the convex hull of its k + 1 vertices.
Convex analysisConvex analysis is the branch of mathematics devoted to the study of properties of convex functions and convex sets, often with applications in convex minimization, a subdomain of optimization theory. Convex set A subset of some vector space is if it satisfies any of the following equivalent conditions: If is real and then If is real and with then Convex function Throughout, will be a map valued in the extended real numbers with a domain that is a convex subset of some vector space.
Drug designDrug design, often referred to as rational drug design or simply rational design, is the inventive process of finding new medications based on the knowledge of a biological target. The drug is most commonly an organic small molecule that activates or inhibits the function of a biomolecule such as a protein, which in turn results in a therapeutic benefit to the patient. In the most basic sense, drug design involves the design of molecules that are complementary in shape and charge to the biomolecular target with which they interact and therefore will bind to it.
Drug discoveryIn the fields of medicine, biotechnology and pharmacology, drug discovery is the process by which new candidate medications are discovered. Historically, drugs were discovered by identifying the active ingredient from traditional remedies or by serendipitous discovery, as with penicillin. More recently, chemical libraries of synthetic small molecules, natural products or extracts were screened in intact cells or whole organisms to identify substances that had a desirable therapeutic effect in a process known as classical pharmacology.
Feature selectionFeature selection is the process of selecting a subset of relevant features (variables, predictors) for use in model construction. Stylometry and DNA microarray analysis are two cases where feature selection is used. It should be distinguished from feature extraction. Feature selection techniques are used for several reasons: simplification of models to make them easier to interpret by researchers/users, shorter training times, to avoid the curse of dimensionality, improve data's compatibility with a learning model class, encode inherent symmetries present in the input space.
