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Incorporating protein flexibility into docking and structure-based drug designBarril, Xavier; Fradera, Xavier · Expert Opinion on Drug Discovery · 2006
Molecular ModellingBarril, Xavier; Soliva, Robert · 2006
Ligand discovery: Docking pointsBarril, Xavier · Nature Chemistry · 2014
Binding kinetics in drug discoveryBarril, Xavier; Danielsson, Helena · Drug Discovery Today: Technologies · 2015
Fractional description of free energies of solvationF. Javier Luque; Xavier Barril; Modesto Orozco · 1999
Ensemble Docking from Homology ModelsNovoa, Eva Maria; Pouplana, Lluis Ribas de; Barril, Xavier; Orozco, Modesto · Journal of Chemical Theory and Computation · 2010
Rational Design of Reversible Acetylcholinesterase InhibitorsBarril, Xavier; Kalko, Susana; Orozco, Modesto; Luque, F. · Mini-Reviews in Medicinal Chemistry · 2002
Atomic orbital basis setsJensen, Frank · Wiley Interdisciplinary Reviews: Computational Molecular Science · 2013
Issue informationWiley Interdisciplinary Reviews: Computational Molecular Science · 2013
Chemoinformatics applications of cluster analysisMacCuish, John David; MacCuish, Norah Elizabeth · Wiley Interdisciplinary Reviews: Computational Molecular Science · 2014
Atomistic simulations of nucleosomesBiswas, Mithun; Langowski, Jörg; Bishop, Thomas C. · Wiley Interdisciplinary Reviews: Computational Molecular Science · 2013
TurbomoleFurche, Filipp; Ahlrichs, Reinhart; Hättig, Christof; Klopper, Wim; Sierka, Marek; Weigend, Florian · Wiley Interdisciplinary Reviews: Computational Molecular Science · 2014
Semiempirical quantum-chemical methodsThiel, Walter · Wiley Interdisciplinary Reviews: Computational Molecular Science · 2014
Machine learning methods in chemoinformaticsMitchell, John B. O. · Wiley Interdisciplinary Reviews: Computational Molecular Science · 2014
Challenges in computational organic chemistryBachrach, Steven M. · Wiley Interdisciplinary Reviews: Computational Molecular Science · 2014