Virtual screeningVirtual screening (VS) is a computational technique used in drug discovery to search libraries of small molecules in order to identify those structures which are most likely to bind to a drug target, typically a protein receptor or enzyme. Virtual screening has been defined as "automatically evaluating very large libraries of compounds" using computer programs. As this definition suggests, VS has largely been a numbers game focusing on how the enormous chemical space of over 1060 conceivable compounds can be filtered to a manageable number that can be synthesized, purchased, and tested.
Crystal twinningCrystal twinning occurs when two or more adjacent crystals of the same mineral are oriented so that they share some of the same crystal lattice points in a symmetrical manner. The result is an intergrowth of two separate crystals that are tightly bonded to each other. The surface along which the lattice points are shared in twinned crystals is called a composition surface or twin plane. Crystallographers classify twinned crystals by a number of twin laws. These twin laws are specific to the crystal structure.
Polymorphism (materials science)In materials science, polymorphism describes the existence of a solid material in more than one form or crystal structure. Polymorphism is a form of isomerism. Any crystalline material can exhibit the phenomenon. Allotropy refers to polymorphism for chemical elements. Polymorphism is of practical relevance to pharmaceuticals, agrochemicals, pigments, dyestuffs, foods, and explosives. According to IUPAC, a polymorphic transition is "A reversible transition of a solid crystalline phase at a certain temperature and pressure (the inversion point) to another phase of the same chemical composition with a different crystal structure.
Whole genome sequencingWhole genome sequencing (WGS), also known as full genome sequencing, complete genome sequencing, or entire genome sequencing, is the process of determining the entirety, or nearly the entirety, of the DNA sequence of an organism's genome at a single time. This entails sequencing all of an organism's chromosomal DNA as well as DNA contained in the mitochondria and, for plants, in the chloroplast. Whole genome sequencing has largely been used as a research tool, but was being introduced to clinics in 2014.
Electron affinityThe electron affinity (Eea) of an atom or molecule is defined as the amount of energy released when an electron attaches to a neutral atom or molecule in the gaseous state to form an anion. X(g) + e− → X−(g) + energy This differs by sign from the energy change of electron capture ionization. The electron affinity is positive when energy is released on electron capture. In solid state physics, the electron affinity for a surface is defined somewhat differently (see below).
Colorectal cancerColorectal cancer (CRC), also known as bowel cancer, colon cancer, or rectal cancer, is the development of cancer from the colon or rectum (parts of the large intestine). Signs and symptoms may include blood in the stool, a change in bowel movements, weight loss, and fatigue. Most colorectal cancers are due to old age and lifestyle factors, with only a small number of cases due to underlying genetic disorders. Risk factors include diet, obesity, smoking, and lack of physical activity.
Nitro compoundIn organic chemistry, nitro compounds are organic compounds that contain one or more nitro functional groups (). The nitro group is one of the most common explosophores (functional group that makes a compound explosive) used globally. The nitro group is also strongly electron-withdrawing. Because of this property, bonds alpha (adjacent) to the nitro group can be acidic. For similar reasons, the presence of nitro groups in aromatic compounds retards electrophilic aromatic substitution but facilitates nucleophilic aromatic substitution.
Prenatal testingPrenatal testing consists of prenatal screening and prenatal diagnosis, which are aspects of prenatal care that focus on detecting problems with the pregnancy as early as possible. These may be anatomic and physiologic problems with the health of the zygote, embryo, or fetus, either before gestation even starts (as in preimplantation genetic diagnosis) or as early in gestation as practicable.
DruglikenessDruglikeness is a qualitative concept used in drug design for how "druglike" a substance is with respect to factors like bioavailability. It is estimated from the molecular structure before the substance is even synthesized and tested. A druglike molecule has properties such as: Solubility in both water and fat, as an orally administered drug needs to pass through the intestinal lining after it is consumed, be carried in aqueous blood and penetrate the lipid-based cell membrane to reach the inside of a cell.
Pulse-width modulationPulse-width modulation (PWM), or pulse-duration modulation (PDM), is a method of controlling the average power delivered by an electrical signal. The average value of voltage (and current) fed to the load is controlled by switching the supply between 0 and 100% at a rate faster than it takes the load to change significantly. The longer the switch is on, the higher the total power supplied to the load. Along with maximum power point tracking (MPPT), it is one of the primary methods of controlling the output of solar panels to that which can be utilized by a battery.
