AmIActive (AIA): A Large-scale QSAR Based Target Fishing and Polypharmacology Predictive Web Tool.

Journal: Journal of molecular biology
Published Date: Mar 13, 2025

Abstract

Here, we introduce AmIActive (AIA), a QSAR-based web tool for biological activity prediction and target fishing. The AIA system uses QSAR models trained with biological activity data from the ChEMBL database and currently covers single proteins, protein complexes, protein families, cell lines, organisms, and tissues. The system contains 3,239 models corresponding to 2,277 distinct targets of interest. These models are Random Forest classifiers trained with circular fingerprint descriptors, and all models have clearly defined applicability domains. The system is easy to use, with a friendly and intuitive interface. The results can be downloaded in CSV format and include predictive information, details about the target, validation metrics for the models, and the active/inactive threshold used to train the classifier. The AIA system is available free of charge and can be accessed at the following link: https://amiactive.ccen.ufpb.br/.

Authors

  • Luis Felipe de Morais Melo
    Cheminformatics Laboratory, Department of Chemistry, Center for Exact and Natural Sciences (CCEN), Federal University of Paraiba (UFPB), Campus I Lot. Cidade Universitaria, Castelo Branco, João Pessoa, Paraiba, Brazil; Postgraduate Program in Natural and Synthetic Bioactive Products (PgPNSB), Federal University of Paraiba (UFPB), Campus I Lot. Cidade Universitaria, Castelo Branco, João Pessoa, Paraiba, Brazil. Electronic address: luisfelipe.melo@hotmail.com.
  • Luciano Pereira de Oliveira Filho
    Cheminformatics Laboratory, Department of Chemistry, Center for Exact and Natural Sciences (CCEN), Federal University of Paraiba (UFPB), Campus I Lot. Cidade Universitaria, Castelo Branco, João Pessoa, Paraiba, Brazil.
  • Uilames de Assis Ferreira
    Cheminformatics Laboratory, Department of Chemistry, Center for Exact and Natural Sciences (CCEN), Federal University of Paraiba (UFPB), Campus I Lot. Cidade Universitaria, Castelo Branco, João Pessoa, Paraiba, Brazil.
  • Eduardo Henrique Pessoa Alves
    Cheminformatics Laboratory, Department of Chemistry, Center for Exact and Natural Sciences (CCEN), Federal University of Paraiba (UFPB), Campus I Lot. Cidade Universitaria, Castelo Branco, João Pessoa, Paraiba, Brazil.
  • Renan Paiva Oliveira Costa
    Postgraduate Program in Natural and Synthetic Bioactive Products (PgPNSB), Federal University of Paraiba (UFPB), Campus I Lot. Cidade Universitaria, Castelo Branco, João Pessoa, Paraiba, Brazil.
  • Luciana Scotti
    Health Sciences Center, Federal University of Paraiba, Campus I, 58051-970, João Pessoa, PB, Brazil. luciana.scotti@gmail.com.
  • Marcus Tullius Scotti
    Federal University of Paraíba, Health Science Center, 50670-910, Joao Pessoa, PB, Brazil.

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