Small moleculeIn molecular biology and pharmacology, a small molecule or micromolecule is a low molecular weight (≤ 1000 daltons) organic compound that may regulate a biological process, with a size on the order of 1 nm. Many drugs are small molecules; the terms are equivalent in the literature. Larger structures such as nucleic acids and proteins, and many polysaccharides are not small molecules, although their constituent monomers (ribo- or deoxyribonucleotides, amino acids, and monosaccharides, respectively) are often considered small molecules.
Molecular modellingMolecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.
Molecular design softwareMolecular design software is notable software for molecular modeling, that provides special support for developing molecular models de novo. In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemistry, such software directly supports the aspects related to constructing molecular models, including: Molecular graphics interactive molecular drawing and conformational editing building polymeric molecules, crystals, and solvated systems partial charges development g
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.
Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
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.
Docking (molecular)In the field of molecular modeling, docking is a method which predicts the preferred orientation of one molecule to a second when a ligand and a target are bound to each other to form a stable complex. Knowledge of the preferred orientation in turn may be used to predict the strength of association or binding affinity between two molecules using, for example, scoring functions. The associations between biologically relevant molecules such as proteins, peptides, nucleic acids, carbohydrates, and lipids play a central role in signal transduction.
Chemical substanceA chemical substance is a form of matter having constant chemical composition and characteristic properties. Chemical substances can be simple substances (substances consisting of a single chemical element), chemical compounds, or alloys. Chemical substances that cannot be separated into their simpler constituent elements by physical means are said to be 'pure'; this notion intended to set them apart from mixtures.
Chemical propertyA chemical property is any of a material's properties that becomes evident during, or after, a chemical reaction; that is, any quality that can be established only by changing a substance's chemical identity. Simply speaking, chemical properties cannot be determined just by viewing or touching the substance; the substance's internal structure must be affected greatly for its chemical properties to be investigated. When a substance goes under a chemical reaction, the properties will change drastically, resulting in chemical change.
Biological agentA biological agent (also called bio-agent, biological threat agent, biological warfare agent, biological weapon, or bioweapon) is a bacterium, virus, protozoan, parasite, fungus, or toxin that can be used purposefully as a weapon in bioterrorism or biological warfare (BW). In addition to these living or replicating pathogens, toxins and biotoxins are also included among the bio-agents. More than 1,200 different kinds of potentially weaponizable bio-agents have been described and studied to date.
Biological warfareBiological warfare, also known as germ warfare, is the use of biological toxins or infectious agents such as bacteria, viruses, insects, and fungi with the intent to kill, harm or incapacitate humans, animals or plants as an act of war. Biological weapons (often termed "bio-weapons", "biological threat agents", or "bio-agents") are living organisms or replicating entities (i.e. viruses, which are not universally considered "alive"). Entomological (insect) warfare is a subtype of biological warfare.
Mobile appA mobile application or app is a computer program or software application designed to run on a mobile device such as a phone, tablet, or watch. Mobile applications often stand in contrast to desktop applications which are designed to run on desktop computers, and web applications which run in mobile web browsers rather than directly on the mobile device.
Biological pest controlBiological control or biocontrol is a method of controlling pests, whether pest animals such as insects and mites, weeds, or pathogens affecting animals or plants by using other organisms. It relies on predation, parasitism, herbivory, or other natural mechanisms, but typically also involves an active human management role. It can be an important component of integrated pest management (IPM) programs.
Chemical Weapons ConventionThe Chemical Weapons Convention (CWC), officially the Convention on the Prohibition of the Development, Production, Stockpiling and Use of Chemical Weapons and on their Destruction, is an arms control treaty administered by the Organisation for the Prohibition of Chemical Weapons (OPCW), an intergovernmental organization based in The Hague, The Netherlands. The treaty entered into force on 29 April 1997.
Generative modelIn statistical classification, two main approaches are called the generative approach and the discriminative approach. These compute classifiers by different approaches, differing in the degree of statistical modelling. Terminology is inconsistent, but three major types can be distinguished, following : A generative model is a statistical model of the joint probability distribution on given observable variable X and target variable Y; A discriminative model is a model of the conditional probability of the target Y, given an observation x; and Classifiers computed without using a probability model are also referred to loosely as "discriminative".
Web applicationA web application (or web app) is application software that is accessed using a web browser. Web applications are delivered on the World Wide Web to users with an active network connection. In earlier computing models like client-server, the processing load for the application was shared between code on the server and code installed on each client locally. In other words, an application had its own pre-compiled client program which served as its user interface and had to be separately installed on each user's personal computer.
WebOSwebOS, also known as LG webOS and previously known as Open webOS, HP webOS and Palm webOS, is a Linux kernel-based multitasking operating system for smart devices such as smart TVs that has also been used as a mobile operating system. Initially developed by Palm, Inc. (which was acquired by Hewlett-Packard), HP made the platform open source, at which point it became Open webOS. The operating system was later sold to LG Electronics, and was made primarily a smart TV operating system for LG televisions as a successor to LG Netcast.
App storeAn app store (or app marketplace) is a type of digital distribution platform for computer software called applications, often in a mobile context. Apps provide a specific set of functions which, by definition, do not include the running of the computer itself. Complex software designed for use on a personal computer, for example, may have a related app designed for use on a mobile device. Today apps are normally designed to run on a specific operating system—such as the contemporary iOS, macOS, Windows, Linux or Android—but in the past mobile carriers had their own portals for apps and related media content.
ProgressProgress is the movement towards a refined, improved, or otherwise desired state. In the context of progressivism, it refers to the proposition that advancements in technology, science, and social organization have resulted, and by extension will continue to result, in an improved human condition; the latter may happen as a result of direct human action, as in social enterprise or through activism, or as a natural part of sociocultural evolution.
BiodiversityBiodiversity or biological diversity is the variety and variability of life on Earth. Biodiversity is a measure of variation at the genetic (genetic variability), species (species diversity), and ecosystem (ecosystem diversity) level. Biodiversity is not distributed evenly on Earth; it is usually greater in the tropics as a result of the warm climate and high primary productivity in the region near the equator. Tropical forest ecosystems cover less than 10% of earth's surface and contain about 90% of the world's species.
