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OpenEye Scientific Software
OpenEye Scientific Software is an American software company founded by Anthony Nicholls in 1997. It develops large-scale molecular modelling applications and toolkits. Following OpenEye's acquisition by Cadence Design Systems for $500million in September 2022, the company was rebranded to OpenEye Cadence Molecular Sciences and operates as a business unit under Cadence. Scope Primarily geared towards drug discovery and design, areas of application include conformation generation, docking, shape comparison, charge/electrostatics, cheminformatics and visualization. The software is designed for scientific rigor, as well as speed, scalability and platform independence. OpenEye makes much of its technology available as toolkits suitable for custom development. The toolkits are available in multiple languages: C++, Python, Java and C#. Application software * AFITT - Crystallographic refinement and analysis. * BROOD - Bioisostere identification using shape, chemistry and elec ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Subsidiary
A subsidiary, subsidiary company, or daughter company is a company (law), company completely or partially owned or controlled by another company, called the parent company or holding company, which has legal and financial control over the subsidiary company. Unlike regional branches or divisions, subsidiaries are considered to be distinct entities from their parent companies; they are required to follow the laws of where they are incorporated, and they maintain their own executive leadership. Two or more subsidiaries primarily controlled by same entity/group are considered to be sister companies of each other. Subsidiaries are a common feature of modern business, and most multinational corporations organize their operations via the creation and purchase of subsidiary companies. Examples of holding companies are Berkshire Hathaway, Jefferies Financial Group, The Walt Disney Company, Warner Bros. Discovery, and Citigroup, which have subsidiaries involved in many different Industry (e ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electrostatics
Electrostatics is a branch of physics that studies slow-moving or stationary electric charges. Since classical antiquity, classical times, it has been known that some materials, such as amber, attract lightweight particles after triboelectric effect, rubbing. The Greek language, Greek word (), meaning 'amber', was thus the Root (linguistics), root of the word ''electricity''. Electrostatic phenomena arise from the forces that electric charges exert on each other. Such forces are described by Coulomb's law. There are many examples of electrostatic phenomena, from those as simple as the attraction of plastic wrap to one's hand after it is removed from a package, to the apparently spontaneous explosion of grain silos, the damage of electronic components during manufacturing, and photocopier and laser printing, laser printer operation. The electrostatic model accurately predicts electrical phenomena in "classical" cases where the velocities are low and the system is macroscopic so ... [...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] |
Molecules
A molecule is a group of two or more atoms that are held together by attractive forces known as chemical bonds; depending on context, the term may or may not include ions that satisfy this criterion. In quantum physics, organic chemistry, and biochemistry, the distinction from ions is dropped and ''molecule'' is often used when referring to polyatomic ions. A molecule may be homonuclear, that is, it consists of atoms of one chemical element, e.g. two atoms in the oxygen molecule (O2); or it may be heteronuclear, a chemical compound composed of more than one element, e.g. water (two hydrogen atoms and one oxygen atom; H2O). In the kinetic theory of gases, the term ''molecule'' is often used for any gaseous particle regardless of its composition. This relaxes the requirement that a molecule contains two or more atoms, since the noble gases are individual atoms. Atoms and complexes connected by non-covalent interactions, such as hydrogen bonds or ionic bonds, are ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Conformer Generation
In chemistry, rotamers are chemical species that differ from one another primarily due to rotations about one or more single bonds. Various arrangements of atoms in a molecule that differ by rotation about single bonds can also be referred to as conformations. Conformers/rotamers differ little in their energies, so they are almost never separable in a practical sense. Rotations about single bonds are subject to small energy barriers. When the time scale for interconversion is long enough for isolation of individual rotamers (usually arbitrarily defined as a half-life of interconversion of 1000 seconds or longer), the species are termed atropisomers (''see:'' atropisomerism). The ring-flip of substituted cyclohexanes constitutes a common form of conformers. The study of the energetics of bond rotation is referred to as conformational analysis. In some cases, conformational analysis can be used to predict and explain product selectivity, mechanisms, and rates of reactions. Conform ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecule
A molecule is a group of two or more atoms that are held together by Force, attractive forces known as chemical bonds; depending on context, the term may or may not include ions that satisfy this criterion. In quantum physics, organic chemistry, and biochemistry, the distinction from ions is dropped and ''molecule'' is often used when referring to polyatomic ions. A molecule may be homonuclear, that is, it consists of atoms of one chemical element, e.g. two atoms in the oxygen molecule (O2); or it may be heteronuclear, a chemical compound composed of more than one element, e.g. water (molecule), water (two hydrogen atoms and one oxygen atom; H2O). In the kinetic theory of gases, the term ''molecule'' is often used for any gaseous particle regardless of its composition. This relaxes the requirement that a molecule contains two or more atoms, since the noble gases are individual atoms. Atoms and complexes connected by non-covalent interactions, such as hydrogen bonds or ionic ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chemical Substance
A chemical substance is a unique form of matter with constant chemical composition and characteristic properties. Chemical substances may take the form of a single element or chemical compounds. If two or more chemical substances can be combined without reacting, they may form a chemical mixture. If a mixture is separated to isolate one chemical substance to a desired degree, the resulting substance is said to be chemically pure. Chemical substances can exist in several different physical states or phases (e.g. solids, liquids, gases, or plasma) without changing their chemical composition. Substances transition between these phases of matter in response to changes in temperature or pressure. Some chemical substances can be combined or converted into new substances by means of chemical reactions. Chemicals that do not possess this ability are said to be inert. Pure water is an example of a chemical substance, with a constant composition of two hydrogen atoms bo ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electrostatics
Electrostatics is a branch of physics that studies slow-moving or stationary electric charges. Since classical antiquity, classical times, it has been known that some materials, such as amber, attract lightweight particles after triboelectric effect, rubbing. The Greek language, Greek word (), meaning 'amber', was thus the Root (linguistics), root of the word ''electricity''. Electrostatic phenomena arise from the forces that electric charges exert on each other. Such forces are described by Coulomb's law. There are many examples of electrostatic phenomena, from those as simple as the attraction of plastic wrap to one's hand after it is removed from a package, to the apparently spontaneous explosion of grain silos, the damage of electronic components during manufacturing, and photocopier and laser printing, laser printer operation. The electrostatic model accurately predicts electrical phenomena in "classical" cases where the velocities are low and the system is macroscopic so ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Bioisostere
In medicinal chemistry, bioisosteres are chemical substituents or groups with similar physical or chemical properties which produce broadly similar biological properties in the same chemical compound. In drug design, the purpose of exchanging one bioisostere for another is to enhance the desired biological or physical properties of a compound without making significant changes in chemical structure. The main use of this term and its techniques are related to pharmaceutical sciences. Bioisosterism is used to reduce toxicity, change bioavailability, or modify the activity of the lead compound, and may alter the metabolism of the lead. Examples Classical bioisosteres Classical bioisosterism was originally formulated by James Moir and refined by Irving Langmuir as a response to the observation that different atoms with the same valence electron structure had similar biological properties. For example, the replacement of a hydrogen atom with a fluorine atom at a site of metaboli ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Crystallographic
Crystallography is the branch of science devoted to the study of molecular and crystalline structure and properties. The word ''crystallography'' is derived from the Ancient Greek word (; "clear ice, rock-crystal"), and (; "to write"). In July 2012, the United Nations recognised the importance of the science of crystallography by proclaiming 2014 the International Year of Crystallography.UN announcement "International Year of Crystallography" iycr2014.org. 12 July 2012 Crystallography is a broad topic, and many of its subareas, such as , are themselves important scientific topics. Crystallography ranges from the fundamentals o ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
C Sharp (programming Language)
C# ( pronounced: C-sharp) ( ) is a general-purpose high-level programming language supporting multiple paradigms. C# encompasses static typing, strong typing, lexically scoped, imperative, declarative, functional, generic, object-oriented (class-based), and component-oriented programming disciplines. The principal inventors of the C# programming language were Anders Hejlsberg, Scott Wiltamuth, and Peter Golde from Microsoft. It was first widely distributed in July 2000 and was later approved as an international standard by Ecma (ECMA-334) in 2002 and ISO/ IEC (ISO/IEC 23270 and 20619) in 2003. Microsoft introduced C# along with .NET Framework and Microsoft Visual Studio, both of which are technically speaking, closed-source. At the time, Microsoft had no open-source products. Four years later, in 2004, a free and open-source project called Microsoft Mono began, providing a cross-platform compiler and runtime environment for the C# programming language. A decad ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Java (programming Language)
Java is a High-level programming language, high-level, General-purpose programming language, general-purpose, Memory safety, memory-safe, object-oriented programming, object-oriented programming language. It is intended to let programmers ''write once, run anywhere'' (Write once, run anywhere, WORA), meaning that compiler, compiled Java code can run on all platforms that support Java without the need to recompile. Java applications are typically compiled to Java bytecode, bytecode that can run on any Java virtual machine (JVM) regardless of the underlying computer architecture. The syntax (programming languages), syntax of Java is similar to C (programming language), C and C++, but has fewer low-level programming language, low-level facilities than either of them. The Java runtime provides dynamic capabilities (such as Reflective programming, reflection and runtime code modification) that are typically not available in traditional compiled languages. Java gained popularity sh ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
