Biomolecular structureBiomolecular structure is the intricate folded, three-dimensional shape that is formed by a molecule of protein, DNA, or RNA, and that is important to its function. The structure of these molecules may be considered at any of several length scales ranging from the level of individual atoms to the relationships among entire protein subunits. This useful distinction among scales is often expressed as a decomposition of molecular structure into four levels: primary, secondary, tertiary, and quaternary.
Protein structure predictionProtein structure prediction is the inference of the three-dimensional structure of a protein from its amino acid sequence—that is, the prediction of its secondary and tertiary structure from primary structure. Structure prediction is different from the inverse problem of protein design. Protein structure prediction is one of the most important goals pursued by computational biology; and it is important in medicine (for example, in drug design) and biotechnology (for example, in the design of novel enzymes).
Threading (protein sequence)In molecular biology, protein threading, also known as fold recognition, is a method of protein modeling which is used to model those proteins which have the same fold as proteins of known structures, but do not have homologous proteins with known structure. It differs from the homology modeling method of structure prediction as it (protein threading) is used for proteins which do not have their homologous protein structures deposited in the Protein Data Bank (PDB), whereas homology modeling is used for those proteins which do.
Transformer (machine learning model)A transformer is a deep learning architecture that relies on the parallel multi-head attention mechanism. The modern transformer was proposed in the 2017 paper titled 'Attention Is All You Need' by Ashish Vaswani et al., Google Brain team. It is notable for requiring less training time than previous recurrent neural architectures, such as long short-term memory (LSTM), and its later variation has been prevalently adopted for training large language models on large (language) datasets, such as the Wikipedia corpus and Common Crawl, by virtue of the parallelized processing of input sequence.
Nucleic acid structure predictionNucleic acid structure prediction is a computational method to determine secondary and tertiary nucleic acid structure from its sequence. Secondary structure can be predicted from one or several nucleic acid sequences. Tertiary structure can be predicted from the sequence, or by comparative modeling (when the structure of a homologous sequence is known).
Language modelA language model is a probabilistic model of a natural language that can generate probabilities of a series of words, based on text corpora in one or multiple languages it was trained on. Large language models, as their most advanced form, are a combination of feedforward neural networks and transformers. They have superseded recurrent neural network-based models, which had previously superseded the pure statistical models, such as word n-gram language model.
Protein tertiary structureProtein tertiary structure is the three dimensional shape of a protein. The tertiary structure will have a single polypeptide chain "backbone" with one or more protein secondary structures, the protein domains. Amino acid side chains may interact and bond in a number of ways. The interactions and bonds of side chains within a particular protein determine its tertiary structure. The protein tertiary structure is defined by its atomic coordinates. These coordinates may refer either to a protein domain or to the entire tertiary structure.
Modeling languageA modeling language is any artificial language that can be used to express data, information or knowledge or systems in a structure that is defined by a consistent set of rules. The rules are used for interpretation of the meaning of components in the structure Programing language. A modeling language can be graphical or textual. Graphical modeling languages use a diagram technique with named symbols that represent concepts and lines that connect the symbols and represent relationships and various other graphical notation to represent constraints.
Unified Modeling LanguageThe unified modeling language (UML) is a general-purpose visual modeling language that is intended to provide a standard way to visualize the design of a system. UML provides a standard notation for many types of diagrams which can be roughly divided into 3 main groups: behavior diagrams, interaction diagrams, and structure diagrams. The creation of UML was originally motivated by the desire to standardize the disparate notational systems and approaches to software design.
Protein primary structureProtein primary structure is the linear sequence of amino acids in a peptide or protein. By convention, the primary structure of a protein is reported starting from the amino-terminal (N) end to the carboxyl-terminal (C) end. Protein biosynthesis is most commonly performed by ribosomes in cells. Peptides can also be synthesized in the laboratory. Protein primary structures can be directly sequenced, or inferred from DNA sequencess.
CASPCritical Assessment of Structure Prediction (CASP), sometimes called Critical Assessment of Protein Structure Prediction, is a community-wide, worldwide experiment for protein structure prediction taking place every two years since 1994. CASP provides research groups with an opportunity to objectively test their structure prediction methods and delivers an independent assessment of the state of the art in protein structure modeling to the research community and software users.
Systems modeling languageThe systems modeling language (SysML) is a general-purpose modeling language for systems engineering applications. It supports the specification, analysis, design, verification and validation of a broad range of systems and systems-of-systems. SysML was originally developed by an open source specification project, and includes an open source license for distribution and use. SysML is defined as an extension of a subset of the Unified Modeling Language (UML) using . The language's extensions were designed to support systems engineering activities.
Object-modeling languageAn object-modeling language is a standardized set of symbols used to model a software system using an object-oriented framework. The symbols can be either informal or formal ranging from predefined graphical templates to formal object models defined by grammars and specifications. A modeling language is usually associated with a methodology for object-oriented development. The modeling language defines the elements of the model. E.g., that a model has classes, methods, object properties, etc.
Structural alignmentStructural alignment attempts to establish homology between two or more polymer structures based on their shape and three-dimensional conformation. This process is usually applied to protein tertiary structures but can also be used for large RNA molecules. In contrast to simple structural superposition, where at least some equivalent residues of the two structures are known, structural alignment requires no a priori knowledge of equivalent positions.
Domain-specific modelingDomain-specific modeling (DSM) is a software engineering methodology for designing and developing systems, such as computer software. It involves systematic use of a domain-specific language to represent the various facets of a system. Domain-specific modeling languages tend to support higher-level abstractions than general-purpose modeling languages, so they require less effort and fewer low-level details to specify a given system.
General-purpose modelingGeneral-purpose modeling (GPM) is the systematic use of a general-purpose modeling language to represent the various facets of an object or a system. Examples of GPM languages are: The Unified Modeling Language (UML), an industry standard for modeling software-intensive systems EXPRESS, a data modeling language for product data, standardized as ISO 10303-11 IDEF, a group of languages from the 1970s that aimed to be neutral, generic and reusable Gellish, an industry standard natural language oriented modeling language for storage and exchange of data and knowledge, published in 2005 XML, a data modeling language now beginning to be used to model code (MetaL, Microsoft .
Protein secondary structureProtein secondary structure is the local spatial conformation of the polypeptide backbone excluding the side chains. The two most common secondary structural elements are alpha helices and beta sheets, though beta turns and omega loops occur as well. Secondary structure elements typically spontaneously form as an intermediate before the protein folds into its three dimensional tertiary structure. Secondary structure is formally defined by the pattern of hydrogen bonds between the amino hydrogen and carboxyl oxygen atoms in the peptide backbone.
Unsupervised learningUnsupervised learning, is paradigm in machine learning where, in contrast to supervised learning and semi-supervised learning, algorithms learn patterns exclusively from unlabeled data. Neural network tasks are often categorized as discriminative (recognition) or generative (imagination). Often but not always, discriminative tasks use supervised methods and generative tasks use unsupervised (see Venn diagram); however, the separation is very hazy. For example, object recognition favors supervised learning but unsupervised learning can also cluster objects into groups.
Protein structureProtein structure is the three-dimensional arrangement of atoms in an amino acid-chain molecule. Proteins are polymers - specifically polypeptides - formed from sequences of amino acids, which are the monomers of the polymer. A single amino acid monomer may also be called a residue, which indicates a repeating unit of a polymer. Proteins form by amino acids undergoing condensation reactions, in which the amino acids lose one water molecule per reaction in order to attach to one another with a peptide bond.
Large language modelA large language model (LLM) is a language model characterized by its large size. Their size is enabled by AI accelerators, which are able to process vast amounts of text data, mostly scraped from the Internet. The artificial neural networks which are built can contain from tens of millions and up to billions of weights and are (pre-)trained using self-supervised learning and semi-supervised learning. Transformer architecture contributed to faster training.
