ArticleJournal of chemical information and modeling2024
AlvaBuilder: A Software for De Novo Molecular Design.
Article in Journal of chemical information and modeling, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Big Data and Artificial Intelligence in Cancer Drug Discovery: Promise, Challenges, and Emerging Opportunities.Cancers · 2026Review
- Artificial Intelligence Across the Drug Development Lifecycle.Medical sciences (Basel, Switzerland) · 2026Review
- Article
- De Novo Molecular Design and Bioactivity Prediction of Novel Hexahydroquinolines asBioinformatics and biology insights · 2026Article
- In-Silico discovery of novel cephalosporin antibiotic conformers via ligand-based pharmacophore modelling and de novo molecular design.Journal, genetic engineering & biotechnology · 2025Article
- Exploring the anticancer potential of nitrated N-substituted-4-hydroxy-2-quinolone-3-carboxamides: synthesis, biological assessment, and computational analysis.BMC chemistry · 2025Article
- In-silico-based lead optimization of hit compounds targeting mitotic kinesin Eg5 for cancer management.In silico pharmacology · 2025Article
- De Novo Design of Inhibitors of DNA Methyltransferase 1: A Critical Comparison of Ligand- and Structure-Based Approaches.Biomolecules · 2024Article
- Streamlining Computational Fragment-Based Drug Discovery through Evolutionary Optimization Informed by Ligand-Based Virtual Prescreening.Journal of chemical information and modeling · 2024Article
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
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/.
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