Chapter 3. File Handling, Data Management and Networking
Investigation of molecular information produces a lot of data -
especially if you work on diverse projects, e.g. data from PDB complexes,
molecule and/or pharmacophore alignments, molecule libraries, screening
results, etc. LigandScout offers various ways to keep an overview and organize
your data.
In terms of data management it is important to efficiently store your data -
especially when dealing with large data amounts. On the other hand it is
equally important to efficiently process your data. For instance, a single
computer running a single task that screens a multi-conformational molecule
database can be very time-consuming. One way to deal with this
situation is to make use of multi-core processors. Another way to reduce the
overall execution time is to setup a network of remote peers, each one
performing a piece of work. LigandScout does support this kind of
network execution. Please, refer to
the section called “Networking”
which
discusses this topic in detail.
