Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of molecules, groups of molecules, and solids. The importance of this subject stems from the fact that, with the exception of some relatively recent findings related to the hydrogen molecular ion, achieving an accurate quantum mechanical depiction of chemical systems analytically, or in a closed form, is not feasible. The complexity inherent in the many-body problem exacerbates the challenge of providing detailed descriptions of quantum mechanical systems. While computational results normally complement information obtained by chemical experiments, it can occasionally predict unobserved chemical phenomena.
Chemical synthesis is the artificial execution of chemical reactions to obtain one or several products. This occurs by physical and chemical manipulations usually involving one or more reactions. In modern laboratory uses, the process is reproducible and reliable.
Computational biology refers to the use of data analysis, mathematical modeling and computational simulations to understand biological systems and relationships. An intersection of computer science, biology, and big data, the field also has foundations in applied mathematics, chemistry, and genetics. It differs from biological computing, a subfield of computer science and engineering which uses bioengineering to build computers.
The National Institute of General Medical Sciences (NIGMS) is one of the National Institutes of Health (NIH), the principal medical research agency of the United States Federal Government. NIH is a component of the U.S. Department of Health and Human Services.
International Computers Limited (ICL) was a British computer hardware, computer software and computer services company that operated from 1968 until 2002. It was formed through a merger of International Computers and Tabulators (ICT), English Electric Computers (EEC) and Elliott Automation in 1968. The company's most successful product line was the ICL 2900 Series range of mainframe computers.
Drug design, often referred to as rational drug design or simply rational design, is the inventive process of finding new medications based on the knowledge of a biological target. The drug is most commonly an organic small molecule that activates or inhibits the function of a biomolecule such as a protein, which in turn results in a therapeutic benefit to the patient. In the most basic sense, drug design involves the design of molecules that are complementary in shape and charge to the biomolecular target with which they interact and therefore will bind to it. Drug design frequently but not necessarily relies on computer modeling techniques. This type of modeling is sometimes referred to as computer-aided drug design. Finally, drug design that relies on the knowledge of the three-dimensional structure of the biomolecular target is known as structure-based drug design. In addition to small molecules, biopharmaceuticals including peptides and especially therapeutic antibodies are an increasingly important class of drugs and computational methods for improving the affinity, selectivity, and stability of these protein-based therapeutics have also been developed.
Synthetic biology (SynBio) is a multidisciplinary field of science that focuses on living systems and organisms, and it applies engineering principles to develop new biological parts, devices, and systems or to redesign existing systems found in nature.
Medicinal or pharmaceutical chemistry is a scientific discipline at the intersection of chemistry and pharmacy involved with designing and developing pharmaceutical drugs. Medicinal chemistry involves the identification, synthesis and development of new chemical entities suitable for therapeutic use. It also includes the study of existing drugs, their biological properties, and their quantitative structure-activity relationships (QSAR).
Protein design is the rational design of new protein molecules to design novel activity, behavior, or purpose, and to advance basic understanding of protein function. Proteins can be designed from scratch or by making calculated variants of a known protein structure and its sequence. Rational protein design approaches make protein-sequence predictions that will fold to specific structures. These predicted sequences can then be validated experimentally through methods such as peptide synthesis, site-directed mutagenesis, or artificial gene synthesis.
The Bhabha Atomic Research Centre (BARC) is India's premier nuclear research facility, headquartered in Trombay, Mumbai, Maharashtra, India. It was founded by Homi Jehangir Bhabha as the Atomic Energy Establishment, Trombay (AEET) in January 1954 as a multidisciplinary research program essential for India's nuclear program. It operates under the Department of Atomic Energy (DAE), which is directly overseen by the Prime Minister of India.
Astex Pharmaceuticals is a biotechnology company focused on the discovery and development of drugs in oncology and diseases of the central nervous system. Astex was founded in 1999 by Sir Tom Blundell, Chris Abell & Harren Jhoti, and is located in Cambridge, England.
The Alan T. Waterman Award, named after Alan Tower Waterman, is the United States's highest honorary award for scientists no older than 40, or no more than 10 years past receipt of their Ph.D. It is awarded on a yearly basis by the National Science Foundation. In addition to the medal, the awardee receives a grant of $1,000,000 to be used at the institution of their choice over a period of five years for advanced scientific research.
KNIME, the Konstanz Information Miner, is a free and open-source data analytics, reporting and integration platform. KNIME integrates various components for machine learning and data mining through its modular data pipelining "Building Blocks of Analytics" concept. A graphical user interface and use of JDBC allows assembly of nodes blending different data sources, including preprocessing, for modeling, data analysis and visualization without, or with minimal, programming.
Schrödinger, Inc. is an international scientific software and biotechnology company that specializes in developing computational tools and software for drug discovery and materials science.
Liminal BioSciencesInc., formerly known as Prometic Life Sciences Inc., is a Canadian biopharmaceutical company.
OS Fund is an American venture capital fund that invests in early-stage science and technology companies.
Molecular Operating Environment (MOE) is a drug discovery software platform that integrates visualization, modeling and simulations, as well as methodology development, in one package. MOE scientific applications are used by biologists, medicinal chemists and computational chemists in pharmaceutical, biotechnology and academic research. MOE runs on Windows, Linux, Unix, and macOS. Main application areas in MOE include structure-based design, fragment-based design, ligand-based design, pharmacophore discovery, medicinal chemistry applications, biologics applications, structural biology and bioinformatics, protein and antibody modeling, molecular modeling and simulations, virtual screening, cheminformatics & QSAR. The Scientific Vector Language (SVL) is the built-in command, scripting and application development language of MOE.
AlphaFold is an artificial intelligence (AI) program developed by DeepMind, a subsidiary of Alphabet, which performs predictions of protein structure. The program is designed as a deep learning system.
Microsoft Azure Quantum is a public cloud-based quantum computing platform developed by Microsoft, that offers quantum hardware, software, and solutions for developers to build quantum applications. It supports variety of quantum hardware architectures from partners including Quantinuum, IonQ, and Atom Computing. To run applications on the cloud platform, Microsoft developed the Q# quantum programming language.
AION Labs is an Israeli venture studio focused on the adoption of artificial intelligence (AI) and machine learning (ML) in pharmaceutical discovery and development processes.
