L. Guasch

发表

Marc C. Nicklaus, Laura Guasch, Alexey V. Zakharov, 2014 .

Discovery of Natural Products that Modulate the Activity of PPARgamma: A Source for New Antidiabetics

M. Mulero, S. Garcia-Vallvé, L. Guasch, 2014 .

Identification of Human IKK-2 Inhibitors of Natural Origin (Part I): Modeling of the IKK-2 Kinase Domain, Virtual Screening and Activity Assays

V. Zoete, M. Mulero, S. Garcia-Vallvé, 2011, PloS one.

3D-QSAR Study of Pyridine Derivates as IKK-2 Inhibitors

J. M. Mateo-Sanz, S. Garcia-Vallvé, G. Pujadas, 2009 .

Novel HIV-1 Integrase Inhibitor Development by Virtual Screening Based on QSAR Models.

V. Poroikov, A. Zakharov, O. Tarasova, 2015, Current topics in medicinal chemistry.

Epigenetic re-wiring of breast cancer by pharmacological targeting of C-terminal binding protein

Megan L. Peach, A. De Siervi, Jung S. Byun, 2019, Cell Death & Disease.

Exploring Deep Recurrent Models with Reinforcement Learning for Molecule Design

Mohamed Ahmed, Marwin H. S. Segler, Daniel Neil, 2018, ICLR.

Peroxisome Proliferator-Activated Receptor γ (PPARγ) and Ligand Choreography: Newcomers Take the Stage.

M. Mulero, S. Garcia-Vallvé, G. Pujadas, 2015, Journal of medicinal chemistry.

Epigenetic re-wiring of breast cancer by pharmacological targeting of C-terminal binding protein

Megan L. Peach, A. De Siervi, Jung S. Byun, 2019, Cell Death & Disease.

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.

Virtual Screening for Potential Substances for the Prophylaxis of HIV Infection in Libraries of Commercially Available Organic Compounds

V. Poroikov, A. Zakharov, A. Lagunin, 2013, Pharmaceutical Chemistry Journal.

Enumeration of Ring–Chain Tautomers Based on SMIRKS Rules

Marc C. Nicklaus, Laura Guasch, Markus Sitzmann, 2014, J. Chem. Inf. Model..

Theoretical studies of asymmetric hydroformylation using the Rh-(R,S)-BINAPHOS catalyst--origin of coordination preferences and stereoinduction.

Laura Guasch, Sergi Saureu, L. Guasch, 2012, Chemistry.

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.

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.

3D-QSPR models for predicting the enantioselectivity and the activity for asymmetric hydroformylation of styrene catalyzed by Rh–diphosphane

Manuel Urbano-Cuadrado, L. Guasch, C. Bo, 2012 .

Tautomerism of Warfarin: Combined Chemoinformatics, Quantum Chemical, and NMR Investigation.

Marc C Nicklaus, Laura Guasch, Megan L Peach, 2015, The Journal of organic chemistry.

Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples

Marc C. Nicklaus, Laura Guasch, Joseph J. Barchi, 2016, J. Chem. Inf. Model..

Identification of Novel Human Dipeptidyl Peptidase-IV Inhibitors of Natural Origin (Part I): Virtual Screening and Activity Assays

Adrià Cereto-Massagué, María José Ojeda, Cristina Valls, 2012, PloS one.

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..

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.

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

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

Metabolic Regulation of Histone Acetyltransferases by Endogenous Acyl-CoA Cofactors.

M. Nicklaus, J. Meier, L. Guasch, 2015, Chemistry & biology.

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

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

Tautomer Database: A Comprehensive Resource for Tautomerism Analyses

M. Nicklaus, L. Guasch, D. K. Dhaked, 2019, J. Chem. Inf. Model..

Characterizing the Covalent Targets of a Small Molecule Inhibitor of the Lysine Acetyltransferase P300.

Julie M. Garlick, M. Nicklaus, J. Meier, 2016, ACS medicinal chemistry letters.

LipMetE (Lipophilic Metabolism Efficiency) as a Simple Guide for Half-Life and Dosing Regimen Prediction of Oral Drugs.

A. Stepan, L. Guasch, Kenichi Umehara, 2022, ACS medicinal chemistry letters.

6.09 – Chemoinformatics

Megan L. Peach, A. Zakharov, M. Nicklaus, 2014 .

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

Adrià Cereto-Massagué, Cristina Valls, M. Mulero, 2012, Bioinform..