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Journal of Chemical Information and Modeling|March 21, 2017
Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy PredictionsJuan Pablo Arcon, Lucas A Defelipe, Carlos P Modenutti, et al.Bioorganic & Medicinal Chemistry|July 22, 2008
New tacrine-dihydropyridine hybrids that inhibit acetylcholinesterase, calcium entry, and exhibit neuroprotection propertiesRafael León, Cristóbal de los Ríos, José Marco-Contelles, et al.Journal of Chemical Information and Computer Sciences|November 24, 2004
Design and characterization of libraries of molecular fragments for use in NMR screening against protein targetsNicolas Baurin, Fareed Aboul-Ela, Xavier Barril, et al.Journal of Computer-Aided Molecular Design|September 16, 2017
Performance of multiple docking and refinement methods in the pose prediction D3R prospective Grand Challenge 2016Xavier Fradera, Andreas Verras, Yuan Hu, et al.Plos Computational Biology|April 12, 2014
rDock: a fast, versatile and open source program for docking ligands to proteins and nucleic acidsSergio Ruiz-Carmona, Daniel Alvarez-Garcia, Nicolas Foloppe, et al.Bioorganic Chemistry|February 26, 2022
Revealing 2-dimethylhydrazino-2-alkyl alkynyl sphingosine derivatives as sphingosine kinase 2 inhibitors: Some hints on the structural basis for selective inhibitionMacarena Corro-Morón, Albert Granell, Varbina Ivanova, et al.Journal of Computer-Aided Molecular Design|October 8, 2017
Workflows and performances in the ranking prediction of 2016 D3R Grand Challenge 2: lessons learned from a collaborative effortYing-Duo Gao, Yuan Hu, Alejandro Crespo, et al.Bioorganic & Medicinal Chemistry Letters|December 31, 2003
Adenine derived inhibitors of the molecular chaperone HSP90-SAR explained through multiple X-ray structuresBrian Dymock, Xavier Barril, Mandy Beswick, et al.Journal of Molecular Biology|April 13, 2010
X-ray structures of the LXRalpha LBD in its homodimeric form and implications for heterodimer signalingXavier Fradera, Diep Vu, Olaf Nimz, et al.Bioorganic & Medicinal Chemistry Letters|February 16, 2010
Dioxo-triazines as a novel series of cathepsin K inhibitorsZoran Rankovic, Jiaqiang Cai, Xavier Fradera, et al.Pageof 13