See related story: "A virtual chemical bazaar".
The average order size has doubled from little over $200, and the number of items listed on the "virtual chemical exchange" now tops 635,000 versus 200,000 items last year.
Nakai et al. (2014) proposed a virtual chemical plant environment where the operator can experience fire and explosion accidents in the virtual space (Nakai et al. 2014).
While virtual chemical space is very large, only a small fraction of it has been reported in actual chemical databases so far.
The main applications of virtual chemical screening include the selection of a minimal receptor-relevant subset of a chemical library with a maximal chemical diversity.
Linkers representing virtual chemical reactions and side-chain building blocks obtained from pseudo-retrosynthetic dissection of large compound databases are exchanged during optimization.
Molpher is an open-source software framework for the design of virtual chemical libraries focused on a particular mechanistic class of compounds.
We also evaluate the effect of scoring speed in CPU-bounded experiments, to show a potential use when screening immense virtual chemical libraries.
An alternative approach is in silico screening, where virtual chemical libraries are screened against a target receptor using computational methods [2 4].
This sub-module is used to predict the samples from the test set or new samples from virtual chemical libraries, which is the ultimate goal of building an SAR model.
