Publications

Peer review publications

  1. A. Borrel, C. Melander and D. Fourches; Cheminformatics Analysis of Fluoroquinolones and Their Inhibition Potency Against Four Pathogens; Molecular informatics, 2020, 202000215 (https://doi.org/10.1002/minf.202000215)

  2. P. P. K. Zin, A. Borrel, and D. Fourches; Benchmarking 2D/3D/MD-QSAR Models for Imatinib Derivatives: How Far Can We Predict?; J. Chem. Inf. Model. 2020 (https://dx.doi.org/10.1021/acs.jcim.0c00200)

  3. A. Borrel, S. Auerbach, K. A. Houck, N. C. Kleinstreuer; Tox21BodyMap: A Webtool to Map Chemical Effects on the Human Body. Nucleic Acids Res. 2020, 50, 1–5. (https://doi.org/10.1093/nar/gkaa433 ) - NIEHS article of year 2020

  4. A. Borrel, K. Mansouri, S. Nolte T. Saddler, M. Conway, C. Schmitt, N. C. Kleinstreuer; InterPred: A Webtool to Predict Chemical Autofluorescence and Luminescence Interference. Nucleic Acids Res. 2020, No. 10, 1–5. (https://doi.org/10.1093/nar/gkaa378 )

  5. M. T. Smith, Martyn, K. Z. Guyton, N. C. Kleinstreuer A. Borrel, A. Cardenas, W. A. Chiu, D. W. Felsher, C. F. Gibbons, W. H. Goodson, K. A. Houck, A. Agnes, M. A. La Merrill, H. Lebrec, L. Lowe, C. M. Cliona, S. Minocherhomji, L. Rieswijk, M. S. Sandy, H. Sone, A. Wang, L. Zhang, L. Zeise and M. Fielden; The Key Characteristics of Carcinogens: Relationship to the Hallmarks of Cancer, Relevant Biomarkers, and Assays to Measure Them. Cancer Epidemiol. Biomarkers Prev. 2020, cebp.1346.2019. (https://cebp.aacrjournals.org/content/early/2020/03/07/1055-9965.EPI-19-1346.long )

  6. A. Borrel, R. Huang, S. Sakamuru, M. Xia, A. Simeonov, K. Mansouri, K. A. Houck, R. S. Judson and N. C. Kleinstreuer; High-Throughput Screening to Predict Chemical-Assay Interference. Sci. Rep. 2020, 10 (1), 3986. (https://www.nature.com/articles/s41598-020-60747-3 )

  7. A. Borrel, N. Kleinstreuer and D. Fourches; Exploring Drug Space with ChemMaps.com. Bioinformatics, 2018, bty412. (https://doi.org/10.1093/bioinformatics/bty412)

  8. A. Borrel and D. Fourches; RealityConvert: a tool for preparing 3D models of biochemical structures for augmented and virtual reality. Bioinformatics, 2017, 33 (23), 3816-3818 (https://doi.org/10.1093/bioinformatics/btx485)

  9. G. Caumes, A. Borrel, HA Hussein, A.-C. Camproux, L. Regad. Investigating the Importance of the Pocket-estimation Method in Pocket-based Approaches: An Illustration Using Pocket-ligand Classification. Molecular informatics, 2017, 36, 1700025 (https://onlinelibrary.wiley.com/doi/abs/10.1002/minf.201700025)

  10. A. Borrel, A.-C. Camproux, and H. Xhaard; Characterization of Ionizable Groups’ Environments in Proteins and Protein–Ligand Complexes through a Statistical Analysis of the Protein Data Bank. ACS Omega. 2017, 2(10), 7359-7374. (https://pubs.acs.org/doi/full/10.1021/acsomega.7b00739)

  11. Y. Zhang*; A. Borrel*; L. Ghemtio; L. Regad; G. Boije af Gennäs; A.-C. Camproux; J. Yli-Kauhaluoma; H. Xhaard. Phosphate structural isosteric replacements extracted from the Protein Data Bank. J. Chem. Inf. Model. 2017, (http://pubs.acs.org/doi/abs/10.1021/acs.jcim.6b00519)

  12. H. A. Hussein, C. Geneix, M. Petitjean, A. Borrel, D. Flatters, A.-C. Camproux. Global vision of druggability issues, applications and perspectives. Drug Discov. Today 2017, 22, 404-415 (http://www.sciencedirect.com/science/article/pii/S1359644616304494).

  13. A. Turku; A. Borrel; L. Karhu; J. Kukkonen; H. Xhaard. A pharmacophore model to discover OX1 and OX2 orexin receptor ligands. J. Med. Chem. 2016, 59 (18) 82263-8275 (http://pubsdc3.acs.org/doi/abs/10.1021/acs.jmedchem.6b00333)

  14. Thesis: Development of Computational Methods to Predict Protein Pocket Druggability and Profile Ligands using Structural Data, 2016 (https://helda.helsinki.fi/handle/10138/162202)

  15. H. A. Hussein; A. Borrel; L. Regad; D. Flatters; A. Badel; C. Geneix; M. Petitjean; A. C. Camproux and O. Taboureau. System Biology: a new paradigm for drug discovery, The Practice of Medicinal Chemistry, Fourth Edition - 2015 - ISBN: 9780124172050 (C.-G. Wermuth, D. Aldous, P. Raboisson and D. Rognan, Academic Press) (http://store.elsevier.com/The-Practice-of-Medicinal-Chemistry/isbn-9780124172050/)

  16. H. A. Hussein*; A. Borrel*; C. Geneix; M. Petitjean; L. Regad; A.-C. Camproux. PockDrug-Server: A New Web Server for Predicting Pocket Druggability on Holo and Apo Proteins. Nucleic Acids Res. 2015, 1–7. (https://nar.oxfordjournals.org/content/early/2015/05/07/nar.gkv462.full)

  17. A. Borrel; L. Regad; H. Xhaard; M. Petitjean; A.-C. Camproux. PockDrug: A Model for Predicting Pocket Druggability that Overcomes Pocket Estimation Uncertainties. J. Chem. Inf. Model. 2015, 55, 882–895. (http://pubs.acs.org/doi/abs/10.1021/ci5006004)

  18. M. Francescatto; S. M. Hermans; S. Babaei; E. Vicedo; A. Borrel; P. Meysman. Highlights from the Third International Society for Computational Biology (ISCB) European Student Council Symposium 2014. BMC Bioinformatics 2014, 16, A3. (http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4340122/)

  19. S. Ménigaud; L. Mallet; G. Picord; C. Churlaud; A. Borrel; P. Deschavanne. GOHTAM: A Website for “Genomic Origin of Horizontal Transfers, Alignment and Metagenomics”. Bioinformatics 2012, 28, 1270–1271. (http://bioinformatics.oxfordjournals.org/cgi/pmidlookup?view=long&pmid=22426345)

* equal contribution


In process

… A. Borrel, D. Fourches and N. Kleinstreuer; Exploring environmental chemical space with ChemMaps.com version 2. (manuscript)