Gerard Pujadas

发表

DecoyFinder: an easy-to-use python GUI application for building target-specific decoy sets

Adrià Cereto-Massagué, Laura Guasch, Cristina Valls, 2012, Bioinform..

The good, the bad and the dubious: VHELIBS, a validation helper for ligands and binding sites

Adrià Cereto-Massagué, Cristina Valls, Miquel Mulero, 2013, Journal of Cheminformatics.

DecoyFinder, a tool for finding decoy molecules

Adrià Cereto-Massagué, Gerard Pujadas, Santiago Garcia-Vallvé, 2012, Journal of Cheminformatics.

Structural insights for the design of new PPARgamma partial agonists with high binding affinity and low transactivation activity

Laura Guasch, Cristina Valls, Miquel Mulero, 2011, J. Comput. Aided Mol. Des..

BDT: an easy-to-use front-end application for automation of massive docking tasks and complex docking strategies with AutoDock

Gerard Pujadas, Anna Arola-Arnal, Carles Aliagas, 2006, Bioinform..

SRide: a server for identifying stabilizing residues in proteins

M. Michael Gromiha, Csaba Magyar, István Simon, 2005, Nucleic Acids Res..

Mining large databases to find new leads with low similarity to known actives: application to find new DPP-IV inhibitors.

Gerhard Wolber, Adrià Cereto-Massagué, Cristina Valls, 2019, Future medicinal chemistry.

Identification of human IKK-2 inhibitors of natural origin (Part II): in Silico prediction of IKK-2 inhibitors in natural extracts with known anti-inflammatory activity.

Aurélien Grosdidier, Olivier Michielin, Vincent Zoete, 2011, European journal of medicinal chemistry.

Locating the stabilizing residues in (α/β)8 barrel proteins based on hydrophobicity, long‐range interactions, and sequence conservation

Csaba Magyar, Gerard Pujadas, Samuel Selvaraj, 2004 .

Activity and selectivity cliffs for DPP‐IV inhibitors: Lessons we can learn from SAR studies and their application to virtual screening

Adrià Cereto-Massagué, Miquel Mulero, Gerard Pujadas, 2018, Medicinal research reviews.

Understanding the variability of the S1' pocket to improve matrix metalloproteinase inhibitor selectivity profiles.

Miquel Mulero, Gerard Pujadas, Santiago Garcia-Vallvé, 2019, Drug discovery today.

The Light and Dark Sides of Virtual Screening: What Is There to Know?

Adrià Cereto-Massagué, Miquel Mulero, Gerard Pujadas, 2019, International journal of molecular sciences.

Identification of PPARgamma Partial Agonists of Natural Origin (II): In Silico Prediction in Natural Extracts with Known Antidiabetic Activity

Laura Guasch, Miquel Mulero, Gerard Pujadas, 2013, PloS one.

Protein-ligand Docking: A Review of Recent Advances and Future Perspectives

Gerard Pujadas, Mayte Blay, Lluís Arola, 2008 .

Identification of PPARgamma Partial Agonists of Natural Origin (I): Development of a Virtual Screening Procedure and In Vitro Validation

Klaus R. Liedl, Gerhard Wolber, Laura Guasch, 2012, PloS one.

Locating the stabilizing residues in (alpha/beta)8 barrel proteins based on hydrophobicity, long-range interactions, and sequence conservation.

Csaba Magyar, Gerard Pujadas, Samuel Selvaraj, 2004, Proteins.

Development of docking-based 3D-QSAR models for PPARgamma full agonists.

Laura Guasch, Miquel Mulero, Gerard Pujadas, 2012, Journal of molecular graphics & modelling.

Identification of Novel Human Dipeptidyl Peptidase-IV Inhibitors of Natural Origin (Part II): In Silico Prediction in Antidiabetic Extracts

Laura Guasch, Miquel Mulero, Gerard Pujadas, 2012, PloS one.

Prediction of Novel Inhibitors of the Main Protease (M-pro) of SARS-CoV-2 through Consensus Docking and Drug Reposition

Adrià Cereto-Massagué, Gerard Pujadas, Santiago Garcia-Vallvé, 2020, International journal of molecular sciences.