Molecular Discovery
Encyclopedia
Molecular Discovery Ltd is a software company working in the area of drug discovery
.
Founded in 1984 by Peter Goodford, its aim was to provide the GRID software to scientists working in the field of Drug Design, and enabled one of the first examples of rational drug design with the discovery of Zanamivir in 1989. In combination with statistical methods such as GOLPE, GRID molecular interaction fields 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
, scaffold-hopping, ADME
and pharmacokinetic modelling, optimisation of metabolic stability and metabolite prediction, as well as pKa
and tautomer
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.
Drug discovery
In the fields of medicine, biotechnology and pharmacology, drug discovery is the process by which drugs are discovered or designed.In the past most drugs have been discovered either by identifying the active ingredient from traditional remedies or by serendipitous discovery...
.
Founded in 1984 by Peter Goodford, its aim was to provide the GRID software to scientists working in the field of Drug Design, and enabled one of the first examples of rational drug design with the discovery of Zanamivir in 1989. In combination with statistical methods such as GOLPE, GRID molecular interaction fields 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
Virtual screening is a computational technique used in drug discovery research. By using computers, it deals with the quick search of large libraries of chemical structures in order to identify those structures which are most likely to bind to a drug target, typically a protein receptor or...
, scaffold-hopping, ADME
ADME
ADME is an acronym in pharmacokinetics and pharmacology for absorption, distribution, metabolism, and excretion, and describes the disposition of a pharmaceutical compound within an organism...
and pharmacokinetic modelling, optimisation of metabolic stability and metabolite prediction, as well as pKa
PKA
PKA, pKa, or other similar variations may stand for:* pKa, the symbol for the acid dissociation constant at logarithmic scale* Protein kinase A, a class of cAMP-dependent enzymes* Pi Kappa Alpha, the North-American social fraternity...
and tautomer
Tautomer
Tautomers are isomers of organic compounds that readily interconvert by a chemical reaction called tautomerization. This reaction commonly results in the formal migration of a hydrogen atom or proton, accompanied by a switch of a single bond and adjacent double bond...
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.
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
- VolSurf+, a program for modelling pharmacokinetic or ADME properties
- SHOP, a program for scaffold replacement
- MoKa, a program for modelling pKa and tautomerisation
- Almond, a program for 3D-QSAR