Abalone (molecular mechanics)Abalone is a general purpose molecular dynamics and molecular graphics program for simulations of bio-molecules in a periodic boundary conditions in explicit (flexible SPC water model) or in implicit water models. Mainly designed to simulate the protein folding and DNA-ligand complexes in AMBER force field. 3D molecular graphics Automatic Force Field generator for bioelements: H, C, N, O Building and editing chemical structures Library of building blocks Force fields: Assisted Model Building with Energy Re
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).
Agent-based modelAn agent-based model (ABM) is a computational model for simulating the actions and interactions of autonomous agents (both individual or collective entities such as organizations or groups) in order to understand the behavior of a system and what governs its outcomes. It combines elements of game theory, complex systems, emergence, computational sociology, multi-agent systems, and evolutionary programming. Monte Carlo methods are used to understand the stochasticity of these models.
Randomized algorithmA randomized algorithm is an algorithm that employs a degree of randomness as part of its logic or procedure. The algorithm typically uses uniformly random bits as an auxiliary input to guide its behavior, in the hope of achieving good performance in the "average case" over all possible choices of random determined by the random bits; thus either the running time, or the output (or both) are random variables.
Drug deliveryDrug delivery refers to approaches, formulations, manufacturing techniques, storage systems, and technologies involved in transporting a pharmaceutical compound to its target site to achieve a desired therapeutic effect. Principles related to drug preparation, route of administration, site-specific targeting, metabolism, and toxicity are used to optimize efficacy and safety, and to improve patient convenience and compliance. Drug delivery is aimed at altering a drug's pharmacokinetics and specificity by formulating it with different excipients, drug carriers, and medical devices.
Search engineA search engine is a software system that finds web pages that match a web search. They search the World Wide Web in a systematic way for particular information specified in a textual web search query. The search results are generally presented in a line of results, often referred to as search engine results pages (SERPs). The information may be a mix of hyperlinks to web pages, images, videos, infographics, articles, and other types of files. Some search engines also mine data available in databases or open directories.
Kolmogorov complexityIn algorithmic information theory (a subfield of computer science and mathematics), the Kolmogorov complexity of an object, such as a piece of text, is the length of a shortest computer program (in a predetermined programming language) that produces the object as output. It is a measure of the computational resources needed to specify the object, and is also known as algorithmic complexity, Solomonoff–Kolmogorov–Chaitin complexity, program-size complexity, descriptive complexity, or algorithmic entropy.
Reinforcement learningReinforcement learning (RL) is an area of machine learning concerned with how intelligent agents ought to take actions in an environment in order to maximize the notion of cumulative reward. Reinforcement learning is one of three basic machine learning paradigms, alongside supervised learning and unsupervised learning. Reinforcement learning differs from supervised learning in not needing labelled input/output pairs to be presented, and in not needing sub-optimal actions to be explicitly corrected.
Web crawlerA Web crawler, sometimes called a spider or spiderbot and often shortened to crawler, is an Internet bot that systematically browses the World Wide Web and that is typically operated by search engines for the purpose of Web indexing (web spidering). Web search engines and some other websites use Web crawling or spidering software to update their web content or indices of other sites' web content. Web crawlers copy pages for processing by a search engine, which indexes the downloaded pages so that users can search more efficiently.
Complete (complexity)In computational complexity theory, a computational problem is complete for a complexity class if it is, in a technical sense, among the "hardest" (or "most expressive") problems in the complexity class. More formally, a problem p is called hard for a complexity class C under a given type of reduction if there exists a reduction (of the given type) from any problem in C to p. If a problem is both hard for the class and a member of the class, it is complete for that class (for that type of reduction).
Biological engineeringBiological engineering or bioengineering is the application of principles of biology and the tools of engineering to create usable, tangible, economically viable products. Biological engineering employs knowledge and expertise from a number of pure and applied sciences, such as mass and heat transfer, kinetics, biocatalysts, biomechanics, bioinformatics, separation and purification processes, bioreactor design, surface science, fluid mechanics, thermodynamics, and polymer science.
Natural language generationNatural language generation (NLG) is a software process that produces natural language output. A widely-cited survey of NLG methods describes NLG as "the subfield of artificial intelligence and computational linguistics that is concerned with the construction of computer systems than can produce understandable texts in English or other human languages from some underlying non-linguistic representation of information". While it is widely agreed that the output of any NLG process is text, there is some disagreement about whether the inputs of an NLG system need to be non-linguistic.
