Publications, Talks and Events

Publications

TitleYear
“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, 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

TitleEventYear
“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
“Hear From Computational Chemistry Experts Please fill out this form. First Name Last Name Company Email Job Title 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

EventYear
EuroQSARSeptember 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