Publications
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"Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches"
J. Vazquez (Pharmacelera), M. López (AB Science), E. Gibert (Pharmacelera), E. Herrero (Pharmacelera), F. J. Luque (Univ. of Barcelona) Special Issue 25th Anniversary of Molecules—Recent Advances in Medicinal Chemistry, October 2020 | October 2020 |
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“Assessing the Performance of Mixed Strategies to Combine Lipophilic Molecular Similarity and Docking in Virtual Screening"
J. Vazquez (Pharmacelera), A. Deplano (Pharmacelera), A. Herrero (Pharmacelera), E. Gibert (Pharmacelera), E. Herrero (Pharmacelera), F. J. Luque (Univ. of Barcelona) Journal of Chemical Information and Modeling, May 2020 | May 2020 |
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"Lipophilicity in Drug Design: an Overview of Lipophilicity Descriptors in 3D-QSAR Studies"
T. Ginex (Univ. of Barcelona), J. Vazquez (Pharmacelera), E. Gibert (Pharmacelera), E. Herrero (Pharmacelera), F. J. Luque (Univ. of Barcelona) Journal of Future Medicinal Chemistry, February 2019 | February 2019 |
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“Development and Validation of Molecular Overlays Derived From 3D Hydrophobic Similarity with PharmScreen"
J. Vázquez (Pharmacelera), A. Deplano (Pharmacelera), A. Herrero (Pharmacelera), T. Ginex (Univ. of Barcelona), E. Gibert (Pharmacelera), O. Rabal (CIMA), J. Oyarzabal (CIMA), E. Herrero (Pharmacelera), F. J. Luque (Univ. of Barcelona) Journal of Chemical Information and Modeling, 58(8), July 2018 | July 2018 |
| “Application of the Quantum Mechanical IEF/PCM-MST Hydrophobic Descriptors to Selectivity in Ligand Binding”
T. Ginex (Univ. of Barcelona), J. Muñoz-Muriedas (GSK), E. Herrero (Pharmacelera), E. Gibert (Pharmacelera), P. Cozzini (Univ. of Parma), F. J. Luque (Univ. of Barcelona) Journal of Molecular Modelling, 22(136), June 2016 | June 2016 |
| “Development and validation of hydrophobic molecular fields from the quantum mechanical IEF/PCM-MST solvation models in 3D-QSAR”
T. Ginex (Univ. of Barcelona), J. Muñoz-Muriedas (GSK), E. Herrero (Pharmacelera), E. Gibert (Pharmacelera), P. Cozzini (Univ. of Parma), F. J. Luque (Univ. of Barcelona) Journal of Computational Chemistry, 37(13) 1147-1162, January 2016 | January 2016 |
Talks
| "Assessing the Performance of Mixed Strategies To Combine Lipophilic Molecular Similarity and Docking in Virtual Screening"
J. Vazquez (Pharmacelera), A. Deplano (Pharmacelera), A. Herrero (Pharmacelera) E. Gibert (Pharmacelera), E. Herrero (Pharmacelera), F. J. Luque (Univ. of Barcelona) | 16th German Conference on Cheminformatics | November 2020 |
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| "Improving Virtual Screening by Combining Molecular Docking and Hydrophobic Profile Similarity"
J. Vazquez (Pharmacelera), A. Deplano (Pharmacelera), A. Herrero (Pharmacelera), E. Gibert (Pharmacelera), E. Herrero (Pharmacelera), F. J. Luque (Univ. of Barcelona) | Cambridge Cheminformatics Network Meeting | February 2020 |
| "On the Usage of Novel Hydrophobic Molecular Fields for CADD"
A. Deplano (Pharmacelera), O. Rey (Pharmacelera), J. Vazquez (Pharmacelera), A. Herrero (Pharmacelera), E. Gibert (Pharmacelera), E. Herrero (Pharmacelera), J. Luque (Univ. of Barcelona) | 6th Computationally Driven Drug Discovery (CDDD) Meeting | March 2019 |
| "Field-based virtual screening: New trends to increase the chemical diversity of your leads"
A. Deplano (Pharmacelera), J. Vazquez (Pharmacelera), A. Herrero (Pharmacelera), E. Gibert (Pharmacelera), E. Herrero (Pharmacelera), J. Luque (Univ. of Barcelona) | 4th International Electronic Conference on Medicinal Chemistry | November 2018 |
| “On the use of (qm) ief/pcm-mst-derived hydrophobic contributions as physicochemicaldescriptors in 3d-qsar: the pharmqsar approach”
O. Rey (Pharmacelera), T. Ginex (Univ. of Barcelona), J. Vazquez (Pharmacelera), A. Deplano (Pharmacelera), A. Herrero (Pharmacelera), E. Gibert (Pharmacelera), E. Herrero (Pharmacelera), J. Luque (Univ. of Barcelona) | 22nd EuroQSAR | September 2018 |
| “Field-based virtual screening: New trends to increase the chemical diversity of your leads”
A. Deplano (Pharmacelera) | Cambridge Cheminformatics Network Meetings (CCNM) | September 2018 |
| “Field-based virtual screening: New trends to increase the chemical diversity of your leads”
A. Deplano (Pharmacelera), E. Herrero (Pharmacelera) | Webinar | March 2018 |
| “Hydrophobic similarity between molecules: Application to three-dimensional molecular overlays with PharmScreen”
J. Vazquez (Pharmacelera), A. Deplano (Pharmacelera), E. Herrero (Pharmacelera), E. Gibert (Pharmacelera), J. Luque (Univ. of Barcelona) | ACS National Meeting | March 2018 |
| “Hydrophobic similarity between molecules: Application to three-dimensional molecular overlays with PharmScreen"
J. Vazquez (Pharmacelera), A. Deplano (Pharmacelera), E. Herrero (Pharmacelera), E. Gibert (Pharmacelera), J. Luque (Univ. of Barcelona) | Molecular Modeling Workshop Erlangen | March 2018 |
| “From continuum solvation models to hydrophobic descriptors: Application to virtual screening of chemical databases with PharmScreen”
J. Vazquez (Pharmacelera), A. Deplano (Pharmacelera), E. Herrero (Pharmacelera), E. Gibert (Pharmacelera), J. Luque (Univ. of Barcelona) | Royal Society of Chemistry Medicinal Chemistry Residential School | June 2017 |
| “Conformation generation with RDKit: Comparative study and application reproducing bioactive overlays with PharmScreen”
J. Vazquez (Pharmacelera), A. Deplano (Pharmacelera), E. Herrero (Pharmacelera), J. Luque (Univ. of Barcelona) | RDKit User Group Meeting, Berlin (Germany) | October 2017 |
Events
| GRC Computer Aided Drug Design | November 2021 |
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| 4th Artificial Intelligence in Chemistry Symposium (Sponsor) | September 2021 |
| 21st RSC / SCI Medicinal Chemistry Symposium | September 2021 |
| EUROPIN Summer School on Drug Design | September 2021 |
| Swiss Biotech Day 2021 | September 2021 |
| XXVI EFMC International Symposium on Medicinal Chemistry | September 2021 |
| BIO Digital | June 2021 |
| 32nd symposium on Medicinal Chemistry in Eastern England (Sponsor) | April 2021 |
| 9th RSC / SCI symposium on kinase inhibitor design (Sponsor) | April 2021 |
| Biopharm America | September 2020 |
| Covid19 Virtual Partnering | May2020 |
| BioEurope Spring | March 2020 |
| BioFIT | December 2019 |
| BioEurope | November 2019 |
| 15th German Cheminformatics Conference (GCC 2019) | November 2019 |
| 2019 GRC Computer Aided Drug Design | July 2019 |
| 2nd RSC Anglo-Nordic Medicinal Chemistry Symposium | June 2019 |
| 20th Annual Drug Discovery Summit | June 2019 |
| 6th Computationally Driven Drug Discovery (CDDD) Meeting | March 2019 |
| Pistoia Alliance European Conference | March 2019 |
| BioFIT | December 2018 |
| Global Pharma R&D Informatics and AI Congress | October 2018 |
| Medicinal Chemistry Summit: Europe | October 2018 |
| EuroQSAR | September 2018 |
| BioSpain | September 2018 |
| 19th Annual Drug Discovery Summit | June 2018 |
| 255th ACS National Meeting & Exposition | March 2018 |
| Pistoia Alliance European Conference | March 2018 |
| Pistoia Alliance US Conference | October 2017 |
| BIO International Convention | June 2017 |
| BIO-Europe Spring Barcelona | March 2017 |
| BioSpain | September 2016 |