AlvaBuilder: A Software for De Novo Molecular Design

AlvaBuilder is a software tool for de novo molecular
design and
can be used to generate novel molecules having desirable characteristics.
Such characteristics can be defined using a simple step by step graphical
interface, and they can be based on molecular descriptors, on predictions
of QSAR/QSPR models, and on matching molecular fragments or used to
design compounds similar to a given one. The molecules generated are
always syntactically valid since they are composed by combining fragments
of molecules taken from a training data set chosen by the user. In
this paper, we demonstrate how the software can be used to design
new compounds for a defined case study. AlvaBuilder is available at https://www.alvascience.com/alvabuilder/