Molecular Informatics

Most Accessed in 3/2013

• Pekka Kohonen, Emilio Benfenati, David Bower, Rebecca Ceder, Michael Crump, Kevin Cross, Roland C. Grafström, Lyn Healy, Christoph Helma, Nina Jeliazkova, Vedrin Jeliazkov, Silvia Maggioni, Scott Miller, Glenn Myatt, Michael Rautenberg, Glyn Stacey, Egon Willighagen, Jeff Wiseman, Barry Hardy*
  The ToxBank Data Warehouse: Supporting the Replacement of In Vivo Repeated Dose Systemic Toxicity Testing [Full Paper]
  Mol. Inf. 2013, vol. 32, p. 47
• Alexander Tropsha*
  Best Practices for QSAR Model Development, Validation, and Exploitation [Review]
  Mol. Inf. 2010, vol. 29, p. 476
• Alfonso T. García-Sosa*, Ricardo L. Mancera
  Free Energy Calculations of Mutations Involving a Tightly Bound Water Molecule and Ligand Substitutions in a Ligand-Protein Complex [Full Paper]
  Mol. Inf. 2010, vol. 29, p. 589
• Sarah R. Langdon, Peter Ertl, Nathan Brown*
  Bioisosteric Replacement and Scaffold Hopping in Lead Generation and Optimization [Methods Corner]
  Mol. Inf. 2010, vol. 29, p. 366
• Thierry Langer
  Pharmacophores in Drug Research [Methods Corner]
  Mol. Inf. 2010, vol. 29, p. 470
• Sean Ekins*, Alex M. Clark, Antony J. Williams
  Open Drug Discovery Teams: A Chemistry Mobile App for Collaboration [Full Paper]
  Mol. Inf. 2012, vol. 31, p. 585
• Alexander Klenner, Volker Hähnke, Tim Geppert, Petra Schneider, Heiko Zettl, Sarah Haller, Tiago Rodrigues, Felix Reisen, Benjamin Hoy, Anja Maria Schaible, Oliver Werz, Silja Wessler, Gisbert Schneider*
  From Virtual Screening to Bioactive Compounds by Visualizing and Clustering of Chemical Space [Communication]
  Mol. Inf. 2012, vol. 31, p. 21
• Didier Rognan*
  Structure-Based Approaches to Target Fishing and Ligand Profiling [Review]
  Mol. Inf. 2010, vol. 29, p. 176
• Mats Eriksson, Ingemar Nilsson*, Thierry Kogej, Christopher Southan, Martin Johansson, Christian Tyrchan, Sorel Muresan, Niklas Blomberg, Marcus Bjäreland
  SARConnect: A Tool to Interrogate the Connectivity Between Proteins, Chemical Structures and Activity Data [Full Paper]
  Mol. Inf. 2012, vol. 31, p. 555
• Agostino Bruno, Gabriele Costantino*
  Molecular Dynamics Simulations of G Protein-Coupled Receptors [Methods Corner]
  Mol. Inf. 2012, vol. 31, p. 222
• Maria C. Carrascosa, Oriol L. Massaguer, Jordi Mestres*
  PharmaTrek: A Semantic Web Explorer for Open Innovation in Multitarget Drug Discovery [Communication]
  Mol. Inf. 2012, vol. 31, p. 537
• Katrin Stierand, Tim Harder, Thomas Marek, Matthias Hilbig, Christian Lemmen, Matthias Rarey*
  The Internet as Scientific Knowledge Base: Navigating the Chem-Bio Space [Communication]
  Mol. Inf. 2012, vol. 31, p. 543
• Xiangyun Wang, Nigel Greene*
  Comparing Measures of Promiscuity and Exploring Their Relationship to Toxicity [Full Paper]
  Mol. Inf. 2012, vol. 31, p. 145
• Javier Garcia-Garcia, Jaume Bonet, Emre Guney, Oriol Fornes, Joan Planas, Baldo Oliva *
  Networks of Protein-Protein Interactions: From Uncertainty to Molecular Details [Review]
  Mol. Inf. 2012, vol. 31, p. 342
• Nadine Homeyer, Holger Gohlke*
  Free Energy Calculations by the Molecular Mechanics Poisson−Boltzmann Surface Area Method [Methods Corner]
  Mol. Inf. 2012, vol. 31, p. 114

Most Accessed 4/2012–3/2013

• Javier Garcia-Garcia, Jaume Bonet, Emre Guney, Oriol Fornes, Joan Planas, Baldo Oliva *
  Networks of Protein-Protein Interactions: From Uncertainty to Molecular Details [Review]
  Mol. Inf. 2012, vol. 31, p. 342
• Gerhard F. Ecker, Bryn Williams-Jones
  Open Innovation in Drug Discovery [Editorial]
  Mol. Inf. 2012, vol. 31, p. 519
• Sean Ekins*, Alex M. Clark, Antony J. Williams
  Open Drug Discovery Teams: A Chemistry Mobile App for Collaboration [Full Paper]
  Mol. Inf. 2012, vol. 31, p. 585
• Katrin Stierand, Tim Harder, Thomas Marek, Matthias Hilbig, Christian Lemmen, Matthias Rarey*
  The Internet as Scientific Knowledge Base: Navigating the Chem-Bio Space [Communication]
  Mol. Inf. 2012, vol. 31, p. 543
• Barbara Zdrazil*, Niklas Blomberg, Gerhard F. Ecker
  Taking Open Innovation to the Molecular Level - Strengths and Limitations [Review]
  Mol. Inf. 2012, vol. 31, p. 528
• Mats Eriksson, Ingemar Nilsson*, Thierry Kogej, Christopher Southan, Martin Johansson, Christian Tyrchan, Sorel Muresan, Niklas Blomberg, Marcus Bjäreland
  SARConnect: A Tool to Interrogate the Connectivity Between Proteins, Chemical Structures and Activity Data [Full Paper]
  Mol. Inf. 2012, vol. 31, p. 555
• Alex M. Clark*, Sean Ekins, Antony J. Williams
  Redefining Cheminformatics with Intuitive Collaborative Mobile Apps [Full Paper]
  Mol. Inf. 2012, vol. 31, p. 569
• Maria C. Carrascosa, Oriol L. Massaguer, Jordi Mestres*
  PharmaTrek: A Semantic Web Explorer for Open Innovation in Multitarget Drug Discovery [Communication]
  Mol. Inf. 2012, vol. 31, p. 537
• Matteo Floris, Stefano Moro*
  Mimicking Peptides… In Silico [Methods Corner]
  Mol. Inf. 2012, vol. 31, p. 12
• Alexander Tropsha*
  Best Practices for QSAR Model Development, Validation, and Exploitation [Review]
  Mol. Inf. 2010, vol. 29, p. 476
• Alexander Klenner, Volker Hähnke, Tim Geppert, Petra Schneider, Heiko Zettl, Sarah Haller, Tiago Rodrigues, Felix Reisen, Benjamin Hoy, Anja Maria Schaible, Oliver Werz, Silja Wessler, Gisbert Schneider*
  From Virtual Screening to Bioactive Compounds by Visualizing and Clustering of Chemical Space [Communication]
  Mol. Inf. 2012, vol. 31, p. 21
• Nadine Homeyer, Holger Gohlke*
  Free Energy Calculations by the Molecular Mechanics Poisson−Boltzmann Surface Area Method [Methods Corner]
  Mol. Inf. 2012, vol. 31, p. 114
• Thierry Langer
  Pharmacophores in Drug Research [Methods Corner]
  Mol. Inf. 2010, vol. 29, p. 470
• Pekka Kohonen, Emilio Benfenati, David Bower, Rebecca Ceder, Michael Crump, Kevin Cross, Roland C. Grafström, Lyn Healy, Christoph Helma, Nina Jeliazkova, Vedrin Jeliazkov, Silvia Maggioni, Scott Miller, Glenn Myatt, Michael Rautenberg, Glyn Stacey, Egon Willighagen, Jeff Wiseman, Barry Hardy*
  The ToxBank Data Warehouse: Supporting the Replacement of In Vivo Repeated Dose Systemic Toxicity Testing [Full Paper]
  Mol. Inf. 2013, vol. 32, p. 47
• Barbara Zdrazil, Marta Pinto, Poongavanam Vasanthanathan, Antony J. Williams, Linda Zander Balderud, Ola Engkvist, Christine Chichester, Anne Hersey, John P. Overington, Gerhard F. Ecker*
  Annotating Human P-Glycoprotein Bioassay Data [Full Paper]
  Mol. Inf. 2012, vol. 31, p. 599
• Sarah R. Langdon, Peter Ertl, Nathan Brown*
  Bioisosteric Replacement and Scaffold Hopping in Lead Generation and Optimization [Methods Corner]
  Mol. Inf. 2010, vol. 29, p. 366
• Tao Zhang, Hao Dai, Limin Angela Liu, David F. V. Lewis, Dongqing Wei*
  Classification Models for Predicting Cytochrome P450 Enzyme-Substrate Selectivity [Full Paper]
  Mol. Inf. 2012, vol. 31, p. 53
• Agostino Bruno, Gabriele Costantino*
  Molecular Dynamics Simulations of G Protein-Coupled Receptors [Methods Corner]
  Mol. Inf. 2012, vol. 31, p. 222
• Didier Rognan*
  Structure-Based Approaches to Target Fishing and Ligand Profiling [Review]
  Mol. Inf. 2010, vol. 29, p. 176
• Alfonso T. García-Sosa*, Ricardo L. Mancera
  Free Energy Calculations of Mutations Involving a Tightly Bound Water Molecule and Ligand Substitutions in a Ligand-Protein Complex [Full Paper]
  Mol. Inf. 2010, vol. 29, p. 589
• David Rodríguez, Xabier Bello, Hugo Gutiérrez-de-Terán*
  Molecular Modelling of G Protein-Coupled Receptors Through the Web [Methods Corner]
  Mol. Inf. 2012, vol. 31, p. 334
• Miguel Vazquez, Martin Krallinger, Florian Leitner, Alfonso Valencia*
  Text Mining for Drugs and Chemical Compounds: Methods, Tools and Applications [Review]
  Mol. Inf. 2011, vol. 30, p. 506
• Lennart Eriksson*, Josefin Rosén, Erik Johansson, Johan Trygg
  Orthogonal PLS (OPLS) Modeling for Improved Analysis and Interpretation in Drug Design [Methods Corner]
  Mol. Inf. 2012, vol. 31, p. 414
• Lirong Wang, Chao Ma, Peter Wipf, Xiang-Qun Xie*
  Linear and Nonlinear Support Vector Machine for the Classification of Human 5-HT_1A Ligand Functionality [Full Paper]
  Mol. Inf. 2012, vol. 31, p. 85
• Alexandre Varnek*, Igor I. Baskin
  Chemoinformatics as a Theoretical Chemistry Discipline [Review]
  Mol. Inf. 2011, vol. 30, p. 20