Bajorath J - Search Results

1

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.

2

Evaluating the high-throughput screening computations.

Lang PT, Kuntz ID, Maggiora GM, Bajorath J. Lang PT, et al. Among authors: bajorath j. J Biomol Screen. 2005 Oct;10(7):649-52. doi: 10.1177/1087057105281269. Epub 2005 Sep 16. J Biomol Screen. 2005. PMID: 16170047

3

Activity cliffs in PubChem confirmatory bioassays taking inactive compounds into account.

Hu Y, Maggiora GM, Bajorath J. Hu Y, et al. Among authors: bajorath j. J Comput Aided Mol Des. 2013 Feb;27(2):115-24. doi: 10.1007/s10822-012-9632-4. Epub 2013 Jan 8. J Comput Aided Mol Des. 2013. PMID: 23296990

4

Conditional probabilities of activity landscape features for individual compounds.

Vogt M, Iyer P, Maggiora GM, Bajorath J. Vogt M, et al. Among authors: bajorath j. J Chem Inf Model. 2013 Jul 22;53(7):1602-12. doi: 10.1021/ci400288r. Epub 2013 Jul 9. J Chem Inf Model. 2013. PMID: 23789585

5

Molecular similarity in medicinal chemistry.

Maggiora G, Vogt M, Stumpfe D, Bajorath J. Maggiora G, et al. Among authors: bajorath j. J Med Chem. 2014 Apr 24;57(8):3186-204. doi: 10.1021/jm401411z. Epub 2013 Nov 11. J Med Chem. 2014. PMID: 24151987

6

Chemical space networks: a powerful new paradigm for the description of chemical space.

Maggiora GM, Bajorath J. Maggiora GM, et al. Among authors: bajorath j. J Comput Aided Mol Des. 2014 Aug;28(8):795-802. doi: 10.1007/s10822-014-9760-0. Epub 2014 Jun 13. J Comput Aided Mol Des. 2014. PMID: 24925682

7

Design and characterization of chemical space networks for different compound data sets.

Zwierzyna M, Vogt M, Maggiora GM, Bajorath J. Zwierzyna M, et al. Among authors: bajorath j. J Comput Aided Mol Des. 2015 Feb;29(2):113-25. doi: 10.1007/s10822-014-9821-4. Epub 2014 Dec 3. J Comput Aided Mol Des. 2015. PMID: 25465052

8

Comparison of bioactive chemical space networks generated using substructure- and fingerprint-based measures of molecular similarity.

Zhang B, Vogt M, Maggiora GM, Bajorath J. Zhang B, et al. Among authors: bajorath j. J Comput Aided Mol Des. 2015 Jul;29(7):595-608. doi: 10.1007/s10822-015-9852-5. Epub 2015 Jun 7. J Comput Aided Mol Des. 2015. PMID: 26049785

9

Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures.

Zhang B, Vogt M, Maggiora GM, Bajorath J. Zhang B, et al. Among authors: bajorath j. J Comput Aided Mol Des. 2015 Oct;29(10):937-50. doi: 10.1007/s10822-015-9872-1. Epub 2015 Sep 29. J Comput Aided Mol Des. 2015. PMID: 26419860

10

Erratum to: design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures.

Zhang B, Vogt M, Maggiora GM, Bajorath J. Zhang B, et al. Among authors: bajorath j. J Comput Aided Mol Des. 2015 Nov;29(11):1071-2. doi: 10.1007/s10822-015-9879-7. J Comput Aided Mol Des. 2015. PMID: 26549553 No abstract available.

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