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.
Binding siteIn biochemistry and molecular biology, a binding site is a region on a macromolecule such as a protein that binds to another molecule with specificity. The binding partner of the macromolecule is often referred to as a ligand. Ligands may include other proteins (resulting in a protein-protein interaction), enzyme substrates, second messengers, hormones, or allosteric modulators. The binding event is often, but not always, accompanied by a conformational change that alters the protein's function.
Diatomic moleculeDiatomic molecules () are molecules composed of only two atoms, of the same or different chemical elements. If a diatomic molecule consists of two atoms of the same element, such as hydrogen () or oxygen (), then it is said to be homonuclear. Otherwise, if a diatomic molecule consists of two different atoms, such as carbon monoxide () or nitric oxide (), the molecule is said to be heteronuclear. The bond in a homonuclear diatomic molecule is non-polar.
Ligand (biochemistry)In biochemistry and pharmacology, a ligand is a substance that forms a complex with a biomolecule to serve a biological purpose. The etymology stems from Latin ligare, which means 'to bind'. In protein-ligand binding, the ligand is usually a molecule which produces a signal by binding to a site on a target protein. The binding typically results in a change of conformational isomerism (conformation) of the target protein. In DNA-ligand binding studies, the ligand can be a small molecule, ion, or protein which binds to the DNA double helix.
High dynamic rangeHigh dynamic range (HDR) is a dynamic range higher than usual, synonyms are wide dynamic range, extended dynamic range, expanded dynamic range. The term is often used in discussing the dynamic range of various signals such as s, videos, audio or radio. It may apply to the means of recording, processing, and reproducing such signals including analog and digitized signals. The term is also the name of some of the technologies or techniques allowing to achieve high dynamic range images, videos, or audio.
Insertion sortInsertion sort is a simple sorting algorithm that builds the final sorted array (or list) one item at a time by comparisons. It is much less efficient on large lists than more advanced algorithms such as quicksort, heapsort, or merge sort. However, insertion sort provides several advantages: Simple implementation: Jon Bentley shows a three-line C/C++ version that is five lines when optimized. Efficient for (quite) small data sets, much like other quadratic (i.e.
Merge sortIn computer science, merge sort (also commonly spelled as mergesort) is an efficient, general-purpose, and comparison-based sorting algorithm. Most implementations produce a stable sort, which means that the relative order of equal elements is the same in the input and output. Merge sort is a divide-and-conquer algorithm that was invented by John von Neumann in 1945. A detailed description and analysis of bottom-up merge sort appeared in a report by Goldstine and von Neumann as early as 1948.
Allosteric regulationIn biochemistry, allosteric regulation (or allosteric control) is the regulation of an enzyme by binding an effector molecule at a site other than the enzyme's active site. The site to which the effector binds is termed the allosteric site or regulatory site. Allosteric sites allow effectors to bind to the protein, often resulting in a conformational change and/or a change in protein dynamics. Effectors that enhance the protein's activity are referred to as allosteric activators, whereas those that decrease the protein's activity are called allosteric inhibitors.
Dynamic rangeDynamic range (abbreviated DR, DNR, or DYR) is the ratio between the largest and smallest values that a certain quantity can assume. It is often used in the context of signals, like sound and light. It is measured either as a ratio or as a base-10 (decibel) or base-2 (doublings, bits or stops) logarithmic value of the difference between the smallest and largest signal values. Electronically reproduced audio and video is often processed to fit the original material with a wide dynamic range into a narrower recorded dynamic range that can more easily be stored and reproduced; this processing is called dynamic range compression.
Wide area networkA wide area network (WAN) is a telecommunications network that extends over a large geographic area. Wide area networks are often established with leased telecommunication circuits. Businesses, as well as schools and government entities, use wide area networks to relay data to staff, students, clients, buyers and suppliers from various locations around the world. In essence, this mode of telecommunication allows a business to effectively carry out its daily function regardless of location.
