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.
ProteomicsProteomics is the large-scale study of proteins. Proteins are vital parts of living organisms, with many functions such as the formation of structural fibers of muscle tissue, enzymatic digestion of food, or synthesis and replication of DNA. In addition, other kinds of proteins include antibodies that protect an organism from infection, and hormones that send important signals throughout the body. The proteome is the entire set of proteins produced or modified by an organism or system.
Sequence alignmentIn bioinformatics, a sequence alignment is a way of arranging the sequences of DNA, RNA, or protein to identify regions of similarity that may be a consequence of functional, structural, or evolutionary relationships between the sequences. Aligned sequences of nucleotide or amino acid residues are typically represented as rows within a matrix. Gaps are inserted between the residues so that identical or similar characters are aligned in successive columns.
AutoencoderAn autoencoder is a type of artificial neural network used to learn efficient codings of unlabeled data (unsupervised learning). An autoencoder learns two functions: an encoding function that transforms the input data, and a decoding function that recreates the input data from the encoded representation. The autoencoder learns an efficient representation (encoding) for a set of data, typically for dimensionality reduction. Variants exist, aiming to force the learned representations to assume useful properties.
Relative homologyIn algebraic topology, a branch of mathematics, the (singular) homology of a topological space relative to a subspace is a construction in singular homology, for pairs of spaces. The relative homology is useful and important in several ways. Intuitively, it helps determine what part of an absolute homology group comes from which subspace. Given a subspace , one may form the short exact sequence where denotes the singular chains on the space X. The boundary map on descends to and therefore induces a boundary map on the quotient.
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.
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).
Text-to-image modelA text-to-image model is a machine learning model which takes an input natural language description and produces an image matching that description. Such models began to be developed in the mid-2010s, as a result of advances in deep neural networks. In 2022, the output of state of the art text-to-image models, such as OpenAI's DALL-E 2, Google Brain's , StabilityAI's Stable Diffusion, and Midjourney began to approach the quality of real photographs and human-drawn art.
Online machine learningIn computer science, online machine learning is a method of machine learning in which data becomes available in a sequential order and is used to update the best predictor for future data at each step, as opposed to batch learning techniques which generate the best predictor by learning on the entire training data set at once. Online learning is a common technique used in areas of machine learning where it is computationally infeasible to train over the entire dataset, requiring the need of out-of-core algorithms.
Active learning (machine learning)Active learning is a special case of machine learning in which a learning algorithm can interactively query a user (or some other information source) to label new data points with the desired outputs. In statistics literature, it is sometimes also called optimal experimental design. The information source is also called teacher or oracle. There are situations in which unlabeled data is abundant but manual labeling is expensive. In such a scenario, learning algorithms can actively query the user/teacher for labels.
Meta-learning (computer science)Meta learning is a subfield of machine learning where automatic learning algorithms are applied to metadata about machine learning experiments. As of 2017, the term had not found a standard interpretation, however the main goal is to use such metadata to understand how automatic learning can become flexible in solving learning problems, hence to improve the performance of existing learning algorithms or to learn (induce) the learning algorithm itself, hence the alternative term learning to learn.
Logistic functionA logistic function or logistic curve is a common S-shaped curve (sigmoid curve) with the equation where For values of in the domain of real numbers from to , the S-curve shown on the right is obtained, with the graph of approaching as approaches and approaching zero as approaches . The logistic function finds applications in a range of fields, including biology (especially ecology), biomathematics, chemistry, demography, economics, geoscience, mathematical psychology, probability, sociology, political science, linguistics, statistics, and artificial neural networks.
