1. Lead optimization mapper: automating free energy calculations for lead optimization

   • Shuai Liu
   • Yujie Wu
   • David L. Mobley

   OriginalPaper 26 September 2013 Pages: 755 - 770

   

2. ALOHA: a novel probability fusion approach for scoring multi-parameter drug-likeness during the lead optimization stage of drug discovery

   • Derek A. Debe
   • Ravindra B. Mamidipaka
   • Steven W. Muchmore

   OriginalPaper 11 October 2013 Pages: 771 - 782

   

3. The importance of molecular complexity in the design of screening libraries

   • Shahul H. Nilar
   • Ngai Ling Ma
   • Thomas H. Keller

   OriginalPaper 13 October 2013 Pages: 783 - 792

   

4. An approximation of the Cioslowski–Mixon bond order indexes using the AlteQ approach

   • Elena Salmina
   • Maria A. Grishina
   • Vladimir A. Potemkin

   OriginalPaper 29 September 2013 Pages: 793 - 805

   

5. Ab initio study on the noncovalent adsorption of camptothecin anticancer drug onto graphene, defect modified graphene and graphene oxide

   • Nabanita Saikia
   • Ramesh C. Deka

   OriginalPaper 17 October 2013 Pages: 807 - 821

   

6. Toward the discovery of inhibitors of babesipain-1, a Babesia bigemina cysteine protease: in vitro evaluation, homology modeling and molecular docking studies

   • Bianca Pérez
   • Sandra Antunes
   • Cátia Teixeira

   OriginalPaper 16 October 2013 Pages: 823 - 835