Theoretical chemistryTheoretical chemistry is the branch of chemistry which develops theoretical generalizations that are part of the theoretical arsenal of modern chemistry: for example, the concepts of chemical bonding, chemical reaction, valence, the surface of potential energy, molecular orbitals, orbital interactions, and molecule activation. Theoretical chemistry unites principles and concepts common to all branches of chemistry. Within the framework of theoretical chemistry, there is a systematization of chemical laws, principles and rules, their refinement and detailing, the construction of a hierarchy.
Statistical modelA statistical model is a mathematical model that embodies a set of statistical assumptions concerning the generation of sample data (and similar data from a larger population). A statistical model represents, often in considerably idealized form, the data-generating process. When referring specifically to probabilities, the corresponding term is probabilistic model. A statistical model is usually specified as a mathematical relationship between one or more random variables and other non-random variables.
Data setA data set (or dataset) is a collection of data. In the case of tabular data, a data set corresponds to one or more database tables, where every column of a table represents a particular variable, and each row corresponds to a given record of the data set in question. The data set lists values for each of the variables, such as for example height and weight of an object, for each member of the data set. Data sets can also consist of a collection of documents or files.
Lipinski's rule of fiveLipinski's rule of five, also known as Pfizer's rule of five or simply the rule of five (RO5), is a rule of thumb to evaluate druglikeness or determine if a chemical compound with a certain pharmacological or biological activity has chemical properties and physical properties that would likely make it an orally active drug in humans. The rule was formulated by Christopher A. Lipinski in 1997, based on the observation that most orally administered drugs are relatively small and moderately lipophilic molecules.
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.
Waterfall modelThe waterfall model is a breakdown of project activities into linear sequential phases, meaning they are passed down onto each other, where each phase depends on the deliverables of the previous one and corresponds to a specialization of tasks. The approach is typical for certain areas of engineering design. In software development, it tends to be among the less iterative and flexible approaches, as progress flows in largely one direction ("downwards" like a waterfall) through the phases of conception, initiation, analysis, design, construction, testing, deployment and maintenance.
Data dictionaryA data dictionary, or metadata repository, as defined in the IBM Dictionary of Computing, is a "centralized repository of information about data such as meaning, relationships to other data, origin, usage, and format". Oracle defines it as a collection of tables with metadata. The term can have one of several closely related meanings pertaining to databases and database management systems (DBMS): A document describing a database or collection of databases An integral component of a DBMS that is required to determine its structure A piece of middleware that extends or supplants the native data dictionary of a DBMS The terms data dictionary and data repository indicate a more general software utility than a catalogue.
Quantum computingA quantum computer is a computer that exploits quantum mechanical phenomena. At small scales, physical matter exhibits properties of both particles and waves, and quantum computing leverages this behavior, specifically quantum superposition and entanglement, using specialized hardware that supports the preparation and manipulation of quantum states. Classical physics cannot explain the operation of these quantum devices, and a scalable quantum computer could perform some calculations exponentially faster than any modern "classical" computer.
Fragment-based lead discoveryFragment-based lead discovery (FBLD) also known as fragment-based drug discovery (FBDD) is a method used for finding lead compounds as part of the drug discovery process. Fragments are small organic molecules which are small in size and low in molecular weight. It is based on identifying small chemical fragments, which may bind only weakly to the biological target, and then growing them or combining them to produce a lead with a higher affinity. FBLD can be compared with high-throughput screening (HTS).
Agile software developmentIn software development, agile practices (sometimes written "Agile") include requirements discovery and solutions improvement through the collaborative effort of self-organizing and cross-functional teams with their customer(s)/end user(s), Popularized in the 2001 Manifesto for Agile Software Development, these values and principles were derived from and underpin a broad range of software development frameworks, including Scrum and Kanban.
Entity–relationship modelAn entity–relationship model (or ER model) describes interrelated things of interest in a specific domain of knowledge. A basic ER model is composed of entity types (which classify the things of interest) and specifies relationships that can exist between entities (instances of those entity types). In software engineering, an ER model is commonly formed to represent things a business needs to remember in order to perform business processes.
Implicit solvationImplicit solvation (sometimes termed continuum solvation) is a method to represent solvent as a continuous medium instead of individual “explicit” solvent molecules, most often used in molecular dynamics simulations and in other applications of molecular mechanics. The method is often applied to estimate free energy of solute-solvent interactions in structural and chemical processes, such as folding or conformational transitions of proteins, DNA, RNA, and polysaccharides, association of biological macromolecules with ligands, or transport of drugs across biological membranes.
