Antonio Morreale

发表

A reverse combination of structure-based and ligand-based strategies for virtual screening

Álvaro Cortés Cabrera, Federico Gago, Antonio Morreale, 2012, Journal of Computer-Aided Molecular Design.

"Bioinformática con Ñ v1.0": a collaborative project of young Spanish scientists to write a complete book about Bioinformatics

Rafael Zardoya, Antonio Morreale, Álvaro Sebastián Yagüe, 2014 .

A computational model of the nicotinic acetylcholine binding site

Kenny B. Lipkowitz, Antonio Morreale, Enrique Gálvez-ruano, 1999, J. Comput. Aided Mol. Des..

ALFA: Automatic Ligand Flexibility Assignment

Álvaro Cortés Cabrera, Antonio Morreale, Javier Klett, 2014, J. Chem. Inf. Model..

Chapter 10:COMparative BINding Energy (COMBINE) Analysis as a Structure-Based 3D-QSAR Method

Federico Gago, Antonio Morreale, 2012 .

VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface

Álvaro Cortés Cabrera, Antonio Morreale, Almudena Perona, 2011, J. Comput. Aided Mol. Des..

Comparison of ultra‐fast 2D and 3D ligand and target descriptors for side effect prediction and network analysis in polypharmacology

Garrett M Morris, Paul W Finn, Antonio Morreale, 2013, British journal of pharmacology.

Ligand-Based Drug Discovery and Design

Antonio Morreale, Federico Gago, Álvaro Cortés-Cabrera, 2015 .

AtlasCBS: a web server to map and explore chemico-biological space

Álvaro Cortés Cabrera, Antonio Morreale, Celerino Abad-Zapatero, 2012, Journal of Computer-Aided Molecular Design.

gCOMBINE: A graphical user interface to perform structure‐based comparative binding energy (COMBINE) analysis on a set of ligand‐receptor complexes

Antonio Morreale, Javier Klett, Rubén Gil-Redondo, 2010, Proteins.

Continuum and discrete calculation of fractional contributions to solvation free energy

F. Javier Luque, F. J. Luque, Modesto Orozco, 2003, J. Comput. Chem..

A computational fragment-based de novo design protocol guided by ligand efficiency indices (LEI).

Antonio Morreale, Federico Gago, Álvaro Cortés-Cabrera, 2015, Methods in molecular biology.

VSDMIP: virtual screening data management on an integrated platform

Javier Sancho, Antonio Morreale, Angel R. Ortiz, 2009, J. Comput. Aided Mol. Des..

Hydration Free Energy in Macromolecules

F. Javier Luque, Modesto Orozco, Xavier de la Cruz, 2004, Spanish Bioinformatics Conference.

CRDOCK: An Ultrafast Multipurpose Protein-Ligand Docking Tool

Álvaro Cortés Cabrera, Federico Gago, Antonio Morreale, 2012, J. Chem. Inf. Model..

Structure-Based Discovery of Novel Non-nucleosidic DNA Alkyltransferase Inhibitors: Virtual Screening and in Vitro and in Vivo Activities

Antonio Morreale, Angel R. Ortiz, Rubén Gil-Redondo, 2008, J. Chem. Inf. Model..

Computational approaches to model ligand selectivity in drug design.

Alejandra Leo-Macias, Kun Wang, Antonio Morreale, 2006, Current topics in medicinal chemistry.

The Principle of Maximum Chiral Discrimination: Chiral Recognition in Permethyl-beta-cyclodextrin.

Kenny B. Lipkowitz, Antonio Morreale, Michael A. Peterson, 1998, The Journal of organic chemistry.

Partition of protein solvation into group contributions from molecular dynamics simulations

F. J. Luque, Modesto Orozco, Antonio Morreale, 2004, Proteins.

Protein-Protein Interaction Antagonists as Novel Inhibitors of Non-Canonical Polyubiquitylation

Antonio Morreale, Domingo González-Ruiz, Angel R. Ortiz, 2010, PloS one.

A fast method for the determination of fractional contributions to solvation in proteins

Robert Soliva, F. J. Luque, Modesto Orozco, 2006, Protein science : a publication of the Protein Society.

Novel HLA-B27-restricted Epitopes from Chlamydia trachomatis Generated upon Endogenous Processing of Bacterial Proteins Suggest a Role of Molecular Mimicry in Reactive Arthritis*

Antonio Morreale, Eilon Barnea, Arie Admon, 2013, The Journal of Biological Chemistry.

Linear response theory: An alternative to PB and GB methods for the analysis of molecular dynamics trajectories?

F. J. Luque, Modesto Orozco, Antonio Morreale, 2004, Proteins.

Insights into nucleotide recognition by cell division protein FtsZ from a mant-GTP competition assay and molecular dynamics.

Antonio Morreale, A. Morreale, R. Gil-Redondo, 2010, Biochemistry.

Continuum solvation models: Dissecting the free energy of solvation

F. Javier Luque, F. J. Luque, Modesto Orozco, 2003 .

POTENTIAL ENERGY SURFACE OF CYCLOOCTATETRAENE

Antonio Morreale, Obis Castaño, Raúl Palmeiro, 1998 .