1. Site-Identification by Ligand Competitive Saturation (SILCS) assisted pharmacophore modeling

   • Wenbo Yu
   • Sirish Kaushik Lakkaraju
   • Alexander D. MacKerell Jr.

   OriginalPaper 08 March 2014 Pages: 491 - 507

   

2. The use of docking-based comparative intermolecular contacts analysis to identify optimal docking conditions within glucokinase and to discover of new GK activators

   • Mutasem O. Taha
   • Maha Habash
   • Mohammad A. Khanfar

   OriginalPaper 08 March 2014 Pages: 509 - 547

   

3. QSPR ensemble modelling of the 1:1 and 1:2 complexation of Co²⁺, Ni²⁺, and Cu²⁺ with organic ligands: relationships between stability constants

   • Vitaly Solov’ev
   • Alexandre Varnek
   • Aslan Tsivadze

   OriginalPaper 16 April 2014 Pages: 549 - 564

   

4. Theoretical studies on effective metal-to-ligand charge transfer characteristics of novel ruthenium dyes for dye sensitized solar cells

   • Huei-Tang Wang
   • Fadlilatul Taufany
   • Jyh-Chiang Jiang

   OriginalPaper 18 April 2014 Pages: 565 - 575

   

5. Structure-based design, synthesis and biological evaluation of β-glucuronidase inhibitors

   • Khalid M. Khan
   • Nida Ambreen
   • Mohammad Iqbal Choudhary

   OriginalPaper 27 April 2014 Pages: 577 - 585

   

6. MLP Tools: a PyMOL plugin for using the molecular lipophilicity potential in computer-aided drug design

   • Nils Oberhauser
   • Alessandra Nurisso
   • Pierre-Alain Carrupt

   OriginalPaper 29 April 2014 Pages: 587 - 596