Molecular Discovery Ltd is a
software
Software consists of computer programs that instruct the Execution (computing), execution of a computer. Software also includes design documents and specifications.
The history of software is closely tied to the development of digital comput ...
company working in the area of
drug discovery
In the fields of medicine, biotechnology, and pharmacology, drug discovery is the process by which new candidate medications are discovered.
Historically, drugs were discovered by identifying the active ingredient from traditional remedies or ...
.
Founded in 1984 by Peter Goodford, its aim was to provide the GRID
[Goodford, P.J. (1985) A computational procedure for determining energetically favorable binding sites on biologically important macromolecules. J. Med. Chem., 28, 849-857] software to scientists working in the field of Drug Design, and enabled one of the first examples of
rational drug design
Drug design, often referred to as rational drug design or simply rational design, is the invention, inventive process of finding new medications based on the knowledge of a biological target. The drug is most commonly an organic compound, organi ...
[Von Itzstein, M. et al. (1993) Rational design of potent sialidase-based inhibitors of influenza virus replication. Nature, 363, 418-423] with the discovery of
Zanamivir
Zanamivir, sold under the brand name Relenza among others, is an anti-viral medication used to treat and prevent influenza caused by influenza A and influenza B viruses. It is a neuraminidase inhibitor and was developed by the Australian biot ...
in 1989. In combination with statistical methods such as GOLPE, GRID's method of modeling molecular interaction (known as a "forcefield") can also be used to perform 3D-
QSAR.
In the last decade, the GRID forcefield has been applied to other areas of drug discovery, including
virtual screening
Virtual 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 (biochemistry), r ...
, scaffold-hopping,
ADME
ADME is the four-letter abbreviation (acronym) for absorption (pharmacokinetics), ''absorption'', distribution (pharmacology), ''distribution'', ''metabolism'', and ''excretion'', and is mainly used in fields such as pharmacokinetics and pharmacol ...
and pharmacokinetic modelling, optimisation of metabolic stability and metabolite prediction, as well as
pKa
In chemistry, an acid dissociation constant (also known as acidity constant, or acid-ionization constant; denoted ) is a quantitative measure of the strength of an acid in solution. It is the equilibrium constant for a chemical reaction
:H ...
and
tautomer
In chemistry, tautomers () are structural isomers (constitutional isomers) of chemical compounds that readily interconvert.
The chemical reaction interconverting the two is called tautomerization. This conversion commonly results from the reloca ...
modelling.
Molecular Discovery manages a Cytochrome P450 Consortium aimed at generating a large set of homogeneous experimental data for human metabolism, allowing the development of predictive in silico models.
[Cytochrome P450 Consortium](_blank)
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Products
* GRID, a program for rational or structure-based design using molecular interaction fields
* MetaSite, a program for predicting metabolic "hotspots" or "soft spots" and subsequent metabolite formation
* Mass-MetaSite, a program for identifying metabolites based on experimental LC-MSMS data
* WebMetaBase, a program for storing, visualising, and data-mining the results from Mass-MetaSite
* VolSurf+, a program for modelling pharmacokinetic or ADME properties
* SHOP, a program for scaffold replacement
* MoKa, a program for modelling pKa and tautomerisation
* Pentacle, a program for 3D-QSAR (an update of Almond)
* FLAP, a program for virtual screening, pharmacophore modelling, docking, water prediction, and 3D-QSAR
References
External links
Molecular Discovery Ltd official homepage
Drug discovery companies
Molecular modelling software
Companies based in Hertsmere
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