Overall, I have published 25 scientific articles (+2 preprints / in revision), 3 book chapters and 2 patent applications – 18 of them as first/co-corresponding author – and these are my citation statistics from Google Scholar and my online mentions from Impactstory:

(last update March 2023)

Scientific Articles

[27] Hu H, Serra C, Llebaria A, Antolin AA. Identification of differential polypharmacology between the PARP inhibitor rucaparib and its major metabolite. bioRxiv preprint: https://doi.org/10.1101/2022.11.22.517505 (2023), in revision.

[26] Ackloo S, Antolin AA, Bartolome JM, Beck H, Bullock A, et al.* Target 2035 - an update on private sector contributions. RSC Medicinal Chemistry. (2023), in press.

[25] di Micco,⁺ Antolin AA,⁺ Mitsopoulos C, Villasclaras Fernandez E, Mica IL, et al. canSAR: update to the cancer translational research and drug discovery knowledgebase. Nucleic Acids Res. 51, D1212-D1219 (2023).

[24] Antolin AA, Sanfelice D, Crisp A, Villasclaras Fernandez E, Mica IL, et al. The Chemical Probes Portal: an expert review based public resource to empower chemical probe assessment, selection and use. Nucleic Acids Res. 51, D1492-D1502 (2023).

[23] Dolciami D, Villasclaras-Fernandez E, Kannas C, Meniconi M, Al-Lazikani B, Antolin AA. canSAR chemistry registration and standardization pipeline, J Cheminform, 14, 28 (2022).

[22] Gray B, Baruteau AE, Antolin AA, Pittman A, Sarganas G, et al. Rare variation in drug metabolism and long QT genes and the genetic susceptibility to acquired long QT syndrome. Circulation: Genomic and Precision Medicine, 15, e003391 (2022).

[21] Sandhu D, Antolin AA, Cox AR, Jones AM. Identification of different side effects between PARP inhibitors and their polypharmacological multi-target rationale. Br J Clin Pharmacol, 88, 742-752 (2022).

**Highlighted among the most downloaded articles published by the journal in 2022.

[20] Müller S, Ackloo S, Chawaf AA, Al-Lazikani B, Antolin AA, et al. Target 2035 – Update on the quest for a probe for every protein. RSC Med Chem, 13, 13-21 (2021).

[19] Antolin AA, Cascante M. AI delivers Michaelis constants as fuel for genome-scale metabolic models. PLOS Biology, 19, e3001415 (2021).

[18] Antolin AA, Clarke PA, Collins I, Workman P, Al-Lazikani B. Evolution of kinase polypharmacology across HSP90 drug discovery. Cell Chemical Biology. 28, 1-13 (2021),*

[17] Mitsopoulos C, Di Micco P, Villasclaras Fernandez E, [...], Antolin AA, Workman P, Al-Lazikani B. CanSAR: update to the cancer translational research and drug discovery knowledgebase. Nucleic Acids Res,* 49, D1074-D1082 (2021).

[16] Antolin AA, Workman P, Al-Lazikani B. Public resources for chemical probes: the journey so far and the road ahead. Future Med Chem,* 13, 731-747 (2021).

[15] Mitsopoulos C,⁺ Antolin AA,⁺ Villasclaras Fernandez E,⁺ Di Micco P,⁺ Micca IL,⁺ Tyme JE,⁺ et al. Coronavirus CanSAR - a Data-Driven, AI-Enabled, Drug Discovery Resource for the Research Community. ChemRxiv preprint.

[14] Antolin AA, Armeratunga M, Banerji U, Clarke PA, Workman P, Al-Lazikani B. The kinase polypharmacology landscape of clinical PARP inhibitors. Sci Rep*. 10, 2585 (2020).

**12th most dowloaded article in cancer from Scientific Reports in 2020

[13] Workman P, Antolin AA, Al-Lazikani B. Transforming cancer drug discovery with Big Data and AI. Expert Opin Drug Discov*. 14, 1089-1095 (2019).

**Highlighted among the most read articles in the journal.

[12] Menden MP,⁺ Wang D,⁺ Mason MJ,⁺ Szalai B,⁺ et al. Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen. Nat Commun. 10, 2674 (2019).

[11] Mayerthaler F, Finley MF, Pfeifer TA, Antolin AA. Meeting Proceedings from ICBS 2018- Toward Translational Impact. ACS Chem Biol. 14, 567-578 (2019).

[10] Coker EA,⁺ Mitsopoulos C,⁺ Tym JE, Komianou A, Kannas C, Di Micco P, Villasclaras Fernandez E, Ozer B, Antolin AA, Workman P, Al-Lazikani B. canSAR: update to the cancer translational research and drug discovery knowledgebase. Nucleic Acids Res*. 47, D917-D922 (2019).

[9] Antolín AA, Mestres J. Dual Inhibitors of PARPs and ROCKs. ACS Omega. 3, 12707-12712 (2018).

[8] Antolin AA, Tym JE, Komianou A, Collins I, Workman P, Al-Lazikani B. Objective, Quantitative, Data-Driven Assessment of Chemical Probes. Cell Chem Biol. 25, 194-205 (2018).

**Highlighted as one of the best Cell Chemical Biology papers of 2017

**[7] *Antolin AA**, Workman P, Mestres J, Al-Lazikani B. Polypharmacology in Precision Oncology: Current Applications and Future Prospects. Curr Pharm Des. 22, 6935-6945 (2016).

[6] Tym JE,⁺ Mitsopoulos C,⁺ Coker EA, Razaz P, Schierz AC, Antolin AA, Al-Lazikani B. canSAR: an updated cancer research and drug discovery knowledgebase. Nucleic Acids Res*. 44, D938-43 (2016).

**Highlighted in the Lancet Oncology.

[5] Rubio-Perez C,⁺ Tamborero D,⁺ Schroeder MP, Antolín AA, Deu-Pons J, Perez-Llamas C, Mestres J, Gonzalez-Perez A, Lopez-Bigas N. In silico prescription of anticancer drugs to cohorts of 28 tumor types reveals targeting opportunities. Cancer Cell. 27, 382-96 (2015).

[4] Antolín AA, Mestres J. Distant polypharmacology among MLP chemical probes. ACS Chem Biol.* 10, 395-400 (2015).

** Selected for the journal cover

[3] Antolín AA, Mestres J. Linking off-target kinase pharmacology to the differential cellular effects observed among PARP inhibitors. Oncotarget*. 5, 3023-8 (2014).

[2] Antolin AA,⁺ Carotti A,⁺ Nuti R,⁺ Hakkaya A, Camaioni E, Mestres J, Pellicciari R, Macchiarulo A. Exploring the effect of PARP-1 flexibility in docking studies. J Mol Graph Model.* 45, 192-201 (2013).

[1] Antolín AA, Jalencas X, Yélamos J, Mestres J. Identification of pim kinases as novel targets for PJ34 with confounding effects in PARP biology. ACS Chem Biol*. 7, 1962-7 (2012).

(*) Corresponding / senior author

(⁺) Shared 1st authorship

Patents

LABORATORIOS SALVAT, S.A.

CATENA RUIZ, Juan Lorenzo; SERRA COMAS, Carme; REY PUIGGROS, Oscar;

ANTOLIN HERNANDEZ, Albert; MONLLEO MAS, Ester

Inhibitor compounds of 11-beta-Hydroxysteroid dehydrogenase type 1

WO/2010/139827

Fundació Institut Mar d’Investigacio Medica, Barcelona (ES)

PEIRO SALES, Sandra; MESTRES LOPEZ, Jordi; CEBRIA COSTA, Joan Pau;

ITURBIDE MARTÍNEZ DE ALBÉNIZ, Ane; ANTOLIN HERNANDEZ, Albert

Zonisamide for use in the treatment of breast cancer

EP3241562 (A1)

Book chapters

A. A. Antolín, J. Mestres.

The polypharmacology gap between

chemical biology and drug discovery.

In "Computational Tools for Chemical Biology". Sonsoles Martin-Santamaria (Eds).
Royal Society of Chemistry 2018.

Link to Book

In this bookchapter we highlight the importance of in silico target profiling as a computational tool to de-risk the use of chemical probes with unknown off-targets that might confound the observed effects by illustrating the effects it had for understanding PARP biology and developing PARP drugs.

A. A. Antolín, J. Mestres.

The impact of distant polypharmacology in the

chemical biology of PARPs.

In "Concepts and Case Studies in Chemical Biology". H Waldmann and P. Janning (Eds).
Wiley-VCH, Weinheim 2014.

Link to Book

In this educational bookchapter primarly directed to Master Students of Chemical Biology we summarize many of the conclusions of my PhD for the practise of Chemical Biology by explaining the case of PJ34. In brief, chemical probes tend to be polypharmacological, their use at high concentrations increases the risk of confounding effects and the fact that the target profile of a chemical probe is unknown affects the development of drugs inspired on this chemical probe. Fortunately, we have now computational methods that help us to unrabel the confounding off-targets of chemical probes at a reduced cost. Please, do use them!

A. A. Antolín, J. Mestres.

Knowledge Base for Nuclear Receptor Drug Discovery

In "Therapeutic Targets: Modulation, Inhibition, and Activation". L. M. Botana and M. Loza (Eds).
John Wiley & Sons, New Jersey 2012. Citations: 2.

Link to Book

In this bookchapter we collect and analyze all the information availiable on Nuclar Receptors. It's interesting to aknowledge how drug polypharmacology arises in this target family, both between proteins of the same family and between distantly related proteins.

PhD Thesis

A. A. Antolin

Thesis director: Dr. J. Mestres

The impact of polypharmacology on chemical biology

Defended October 9th 2014, excellent cum laude

European PhD Mention and Extraordinary Prize

albertantolinh[at]gmail[dot]com

Menu

Overall, I have published 25 scientific articles (+2 preprints / in revision), 3 book chapters and 2 patent applications – 18 of them as first/co-corresponding author – and these are my citation statistics from Google Scholar and my online mentions from Impactstory:

Scientific Articles

[27] Hu H, Serra C, *Llebaria A, *Antolin AA. Identification of differential polypharmacology between the PARP inhibitor rucaparib and its major metabolite. bioRxiv preprint: https://doi.org/10.1101/2022.11.22.517505 (2023), in revision.

[26] *Ackloo S, Antolin AA, Bartolome JM, Beck H, Bullock A, et al. Target 2035 - an update on private sector contributions. RSC Medicinal Chemistry. (2023), in press.

[25] di Micco,+ Antolin AA,+ Mitsopoulos C, Villasclaras Fernandez E, Mica IL, et al. canSAR: update to the cancer translational research and drug discovery knowledgebase. Nucleic Acids Res. 51, D1212-D1219 (2023).

[24] Antolin AA, Sanfelice D, Crisp A, Villasclaras Fernandez E, Mica IL, et al. The Chemical Probes Portal: an expert review based public resource to empower chemical probe assessment, selection and use. Nucleic Acids Res. 51, D1492-D1502 (2023).

[23] Dolciami D, Villasclaras-Fernandez E, Kannas C, Meniconi M, *Al-Lazikani B, *Antolin AA. canSAR chemistry registration and standardization pipeline, J Cheminform, 14, 28 (2022).

[22] Gray B, Baruteau AE, Antolin AA, Pittman A, Sarganas G, et al. Rare variation in drug metabolism and long QT genes and the genetic susceptibility to acquired long QT syndrome. Circulation: Genomic and Precision Medicine, 15, e003391 (2022).

[21] Sandhu D, Antolin AA, Cox AR, Jones AM. Identification of different side effects between PARP inhibitors and their polypharmacological multi-target rationale. Br J Clin Pharmacol, 88, 742-752 (2022).

[20] Müller S, Ackloo S, Chawaf AA, Al-Lazikani B, Antolin AA, et al. Target 2035 – Update on the quest for a probe for every protein. RSC Med Chem, 13, 13-21 (2021).

[19] *Antolin AA, *Cascante M. AI delivers Michaelis constants as fuel for genome-scale metabolic models. PLOS Biology, 19, e3001415 (2021).

[18] *Antolin AA, Clarke PA, Collins I, *Workman P, *Al-Lazikani B. Evolution of kinase polypharmacology across HSP90 drug discovery. Cell Chemical Biology. 28, 1-13 (2021),

[17] Mitsopoulos C, Di Micco P, Villasclaras Fernandez E, [...], Antolin AA, Workman P, *Al-Lazikani B. CanSAR: update to the cancer translational research and drug discovery knowledgebase. Nucleic Acids Res, 49, D1074-D1082 (2021).

[16] *Antolin AA, *Workman P, *Al-Lazikani B. Public resources for chemical probes: the journey so far and the road ahead. Future Med Chem, 13, 731-747 (2021).

[15] Mitsopoulos C,+ Antolin AA,+ Villasclaras Fernandez E,+ Di Micco P,+ Micca IL,+ Tyme JE,+ et al. Coronavirus CanSAR - a Data-Driven, AI-Enabled, Drug Discovery Resource for the Research Community. ChemRxiv preprint.

[14] *Antolin AA, Armeratunga M, Banerji U, Clarke PA, *Workman P, *Al-Lazikani B. The kinase polypharmacology landscape of clinical PARP inhibitors. Sci Rep. 10, 2585 (2020).

[13] *Workman P, *Antolin AA, *Al-Lazikani B. Transforming cancer drug discovery with Big Data and AI. Expert Opin Drug Discov. 14, 1089-1095 (2019).

[12] Menden MP,+ Wang D,+ Mason MJ,+ Szalai B,+ et al. Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen. Nat Commun. 10, 2674 (2019).

[11] *Mayerthaler F, *Finley MF, *Pfeifer TA, *Antolin AA. Meeting Proceedings from ICBS 2018- Toward Translational Impact. ACS Chem Biol. 14, 567-578 (2019).

[10] Coker EA,+ Mitsopoulos C,+ Tym JE, Komianou A, Kannas C, Di Micco P, Villasclaras Fernandez E, Ozer B, Antolin AA, Workman P, *Al-Lazikani B. canSAR: update to the cancer translational research and drug discovery knowledgebase. Nucleic Acids Res. 47, D917-D922 (2019).

[9] *Antolín AA, *Mestres J. Dual Inhibitors of PARPs and ROCKs. ACS Omega. 3, 12707-12712 (2018).

[8] Antolin AA, Tym JE, Komianou A, Collins I, *Workman P, *Al-Lazikani B. Objective, Quantitative, Data-Driven Assessment of Chemical Probes. Cell Chem Biol. 25, 194-205 (2018).

[7] *Antolin AA, Workman P, Mestres J, Al-Lazikani B. Polypharmacology in Precision Oncology: Current Applications and Future Prospects. Curr Pharm Des. 22, 6935-6945 (2016).

[6] Tym JE,+ Mitsopoulos C,+ Coker EA, Razaz P, Schierz AC, Antolin AA, *Al-Lazikani B. canSAR: an updated cancer research and drug discovery knowledgebase. Nucleic Acids Res. 44, D938-43 (2016).

[5] Rubio-Perez C,+ Tamborero D,+ Schroeder MP, Antolín AA, Deu-Pons J, Perez-Llamas C, Mestres J, *Gonzalez-Perez A, *Lopez-Bigas N. In silico prescription of anticancer drugs to cohorts of 28 tumor types reveals targeting opportunities. Cancer Cell. 27, 382-96 (2015).

[4] Antolín AA, *Mestres J. Distant polypharmacology among MLP chemical probes. ACS Chem Biol. 10, 395-400 (2015).

[3] Antolín AA, *Mestres J. Linking off-target kinase pharmacology to the differential cellular effects observed among PARP inhibitors. Oncotarget. 5, 3023-8 (2014).

[2] Antolin AA,+ Carotti A,+ Nuti R,+ Hakkaya A, Camaioni E, Mestres J, Pellicciari R, *Macchiarulo A. Exploring the effect of PARP-1 flexibility in docking studies. J Mol Graph Model. 45, 192-201 (2013).

[1] Antolín AA, Jalencas X, Yélamos J, *Mestres J. Identification of pim kinases as novel targets for PJ34 with confounding effects in PARP biology. ACS Chem Biol. 7, 1962-7 (2012).

(*) Corresponding / senior author

(+) Shared 1st authorship

Patents

WO/2010/139827

EP3241562 (A1)

Book chapters

PhD Thesis

[27] Hu H, Serra C, Llebaria A, Antolin AA. Identification of differential polypharmacology between the PARP inhibitor rucaparib and its major metabolite. bioRxiv preprint: https://doi.org/10.1101/2022.11.22.517505 (2023), in revision.

[26] Ackloo S, Antolin AA, Bartolome JM, Beck H, Bullock A, et al.* Target 2035 - an update on private sector contributions. RSC Medicinal Chemistry. (2023), in press.

[25] di Micco,⁺ Antolin AA,⁺ Mitsopoulos C, Villasclaras Fernandez E, Mica IL, et al. canSAR: update to the cancer translational research and drug discovery knowledgebase. Nucleic Acids Res. 51, D1212-D1219 (2023).

[23] Dolciami D, Villasclaras-Fernandez E, Kannas C, Meniconi M, Al-Lazikani B, Antolin AA. canSAR chemistry registration and standardization pipeline, J Cheminform, 14, 28 (2022).

[19] Antolin AA, Cascante M. AI delivers Michaelis constants as fuel for genome-scale metabolic models. PLOS Biology, 19, e3001415 (2021).

[18] Antolin AA, Clarke PA, Collins I, Workman P, Al-Lazikani B. Evolution of kinase polypharmacology across HSP90 drug discovery. Cell Chemical Biology. 28, 1-13 (2021),*

[17] Mitsopoulos C, Di Micco P, Villasclaras Fernandez E, [...], Antolin AA, Workman P, Al-Lazikani B. CanSAR: update to the cancer translational research and drug discovery knowledgebase. Nucleic Acids Res,* 49, D1074-D1082 (2021).

[16] Antolin AA, Workman P, Al-Lazikani B. Public resources for chemical probes: the journey so far and the road ahead. Future Med Chem,* 13, 731-747 (2021).

[15] Mitsopoulos C,⁺ Antolin AA,⁺ Villasclaras Fernandez E,⁺ Di Micco P,⁺ Micca IL,⁺ Tyme JE,⁺ et al. Coronavirus CanSAR - a Data-Driven, AI-Enabled, Drug Discovery Resource for the Research Community. ChemRxiv preprint.

[14] Antolin AA, Armeratunga M, Banerji U, Clarke PA, Workman P, Al-Lazikani B. The kinase polypharmacology landscape of clinical PARP inhibitors. Sci Rep*. 10, 2585 (2020).

[13] Workman P, Antolin AA, Al-Lazikani B. Transforming cancer drug discovery with Big Data and AI. Expert Opin Drug Discov*. 14, 1089-1095 (2019).

[12] Menden MP,⁺ Wang D,⁺ Mason MJ,⁺ Szalai B,⁺ et al. Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen. Nat Commun. 10, 2674 (2019).

[11] Mayerthaler F, Finley MF, Pfeifer TA, Antolin AA. Meeting Proceedings from ICBS 2018- Toward Translational Impact. ACS Chem Biol. 14, 567-578 (2019).

[10] Coker EA,⁺ Mitsopoulos C,⁺ Tym JE, Komianou A, Kannas C, Di Micco P, Villasclaras Fernandez E, Ozer B, Antolin AA, Workman P, Al-Lazikani B. canSAR: update to the cancer translational research and drug discovery knowledgebase. Nucleic Acids Res*. 47, D917-D922 (2019).

[9] Antolín AA, Mestres J. Dual Inhibitors of PARPs and ROCKs. ACS Omega. 3, 12707-12712 (2018).

[8] Antolin AA, Tym JE, Komianou A, Collins I, Workman P, Al-Lazikani B. Objective, Quantitative, Data-Driven Assessment of Chemical Probes. Cell Chem Biol. 25, 194-205 (2018).

**[7] *Antolin AA**, Workman P, Mestres J, Al-Lazikani B. Polypharmacology in Precision Oncology: Current Applications and Future Prospects. Curr Pharm Des. 22, 6935-6945 (2016).

[6] Tym JE,⁺ Mitsopoulos C,⁺ Coker EA, Razaz P, Schierz AC, Antolin AA, Al-Lazikani B. canSAR: an updated cancer research and drug discovery knowledgebase. Nucleic Acids Res*. 44, D938-43 (2016).

[5] Rubio-Perez C,⁺ Tamborero D,⁺ Schroeder MP, Antolín AA, Deu-Pons J, Perez-Llamas C, Mestres J, Gonzalez-Perez A, Lopez-Bigas N. In silico prescription of anticancer drugs to cohorts of 28 tumor types reveals targeting opportunities. Cancer Cell. 27, 382-96 (2015).

[4] Antolín AA, Mestres J. Distant polypharmacology among MLP chemical probes. ACS Chem Biol.* 10, 395-400 (2015).

[3] Antolín AA, Mestres J. Linking off-target kinase pharmacology to the differential cellular effects observed among PARP inhibitors. Oncotarget*. 5, 3023-8 (2014).

[2] Antolin AA,⁺ Carotti A,⁺ Nuti R,⁺ Hakkaya A, Camaioni E, Mestres J, Pellicciari R, Macchiarulo A. Exploring the effect of PARP-1 flexibility in docking studies. J Mol Graph Model.* 45, 192-201 (2013).

[1] Antolín AA, Jalencas X, Yélamos J, Mestres J. Identification of pim kinases as novel targets for PJ34 with confounding effects in PARP biology. ACS Chem Biol*. 7, 1962-7 (2012).

(⁺) Shared 1st authorship