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Quantum Calculations

Section: New Tools, Products and Technologies     View all sections


11 Startups Using Quantum Theory To Accelerate Drug Discovery

   by Andrii Buvailo    2312
11 Startups Using Quantum Theory To Accelerate Drug Discovery

Molecular mechanics (MM) is a traditional computational approach when it comes to modeling in synthetic organic chemistry, medicinal chemistry and versatile aspects of drug design. However, MM methods have significant limitations, for example, when used to study electron-based properties within the drug-receptor microenvironment. Quantum mechanical (QM) methods allow to substantially increase the accuracy of predictions and provide much more relevant models of chemical and biological objects and their interactions, but QM methods are extremely (often prohibitively) computationally costly.

However, a series of advancements over recent years allowed to expand horizons in this direction, for example, the emergence of density functional theory (DFT), the overall increase in the computation power and the emergence of distributed cloud-based computational infrastructures.

ConstruQt - a Reliable Molecular Structure Predictor in the Cloud

   by Peter Jarowski    810
ConstruQt - a Reliable Molecular Structure Predictor in the Cloud

Since August Kekulé’s proposal for the tetrahedral configuration of carbon or his more famous realization that benzene was a cyclic molecule, a snake biting its tale, molecular structure has been the leading consideration for the design of new molecules as drugs or performance materials. For the former, it is said that 70% of drug design is based on molecular shape with the remainder attributed to electrostatic or non-bonded interactions.

Structural chemistry began around the 1860 with these dual assignments by Kekulé but it wasn’t until one hundred years later with Allinger’s initial force field approaches that the first classical molecular mechanics (MM) models became available to make computer-assisted prediction of molecular structure. These models themselves are based on principles derived by Robert Hooke, a contemporary of Isaac Newton, in the mid 17th century with additional layers from van der Waals (19th century) etc.