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Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds.
Bajorath J, Chávez-Hernández AL, Duran-Frigola M, Fernández-de Gortari E, Gasteiger J, López-López E, Maggiora GM, Medina-Franco JL, Méndez-Lucio O, Mestres J, Miranda-Quintana RA, Oprea TI, Plisson F, Prieto-Martínez FD, Rodríguez-Pérez R, Rondón-Villarreal P, Saldívar-Gonzalez FI, Sánchez-Cruz N, Valli M. Bajorath J, et al. J Cheminform. 2022 Dec 2;14(1):82. doi: 10.1186/s13321-022-00661-0. J Cheminform. 2022. PMID: 36461094 Free PMC article.
Computational Applications in Secondary Metabolite Discovery (CAiSMD): an online workshop.
Ntie-Kang F, Telukunta KK, Fobofou SAT, Chukwudi Osamor V, Egieyeh SA, Valli M, Djoumbou-Feunang Y, Sorokina M, Stork C, Mathai N, Zierep P, Chávez-Hernández AL, Duran-Frigola M, Babiaka SB, Tematio Fouedjou R, Eni DB, Akame S, Arreyetta-Bawak AB, Ebob OT, Metuge JA, Bekono BD, Isa MA, Onuku R, Shadrack DM, Musyoka TM, Patil VM, van der Hooft JJJ, da Silva Bolzani V, Medina-Franco JL, Kirchmair J, Weber T, Tastan Bishop Ö, Medema MH, Wessjohann LA, Ludwig-Müller J. Ntie-Kang F, et al. J Cheminform. 2021 Sep 6;13(1):64. doi: 10.1186/s13321-021-00546-8. J Cheminform. 2021. PMID: 34488889 Free PMC article.
Bioactivity descriptors for uncharacterized chemical compounds.
Bertoni M, Duran-Frigola M, Badia-I-Mompel P, Pauls E, Orozco-Ruiz M, Guitart-Pla O, Alcalde V, Diaz VM, Berenguer-Llergo A, Brun-Heath I, Villegas N, de Herreros AG, Aloy P. Bertoni M, et al. Nat Commun. 2021 Jun 24;12(1):3932. doi: 10.1038/s41467-021-24150-4. Nat Commun. 2021. PMID: 34168145 Free PMC article.
Connecting chemistry and biology through molecular descriptors.
Fernández-Torras A, Comajuncosa-Creus A, Duran-Frigola M, Aloy P. Fernández-Torras A, et al. Curr Opin Chem Biol. 2022 Feb;66:102090. doi: 10.1016/j.cbpa.2021.09.001. Epub 2021 Oct 6. Curr Opin Chem Biol. 2022. PMID: 34626922 Review.
Bioactivity Profile Similarities to Expand the Repertoire of COVID-19 Drugs.
Duran-Frigola M, Bertoni M, Blanco R, Martínez V, Pauls E, Alcalde V, Turon G, Villegas N, Fernández-Torras A, Pons C, Mateo L, Guitart-Pla O, Badia-I-Mompel P, Gimeno A, Soler N, Brun-Heath I, Zaragoza H, Aloy P. Duran-Frigola M, et al. J Chem Inf Model. 2020 Dec 28;60(12):5730-5734. doi: 10.1021/acs.jcim.0c00420. Epub 2020 Jul 16. J Chem Inf Model. 2020. PMID: 32672454
46 results