AlvaBuilder: A Software for De Novo Molecular Design

J Chem Inf Model. 2024 Apr 8;64(7):2136-2142. doi: 10.1021/acs.jcim.3c00610. Epub 2023 Jul 3.

Abstract

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/.

MeSH terms

  • Quantitative Structure-Activity Relationship*
  • Software*