Lead optimization mapper: automating free energy calculations for lead optimization Shuai LiuYujie WuDavid L. Mobley OriginalPaper 26 September 2013 Pages: 755 - 770
ALOHA: a novel probability fusion approach for scoring multi-parameter drug-likeness during the lead optimization stage of drug discovery Derek A. DebeRavindra B. MamidipakaSteven W. Muchmore OriginalPaper 11 October 2013 Pages: 771 - 782
The importance of molecular complexity in the design of screening libraries Shahul H. NilarNgai Ling MaThomas H. Keller OriginalPaper 13 October 2013 Pages: 783 - 792
An approximation of the Cioslowski–Mixon bond order indexes using the AlteQ approach Elena SalminaMaria A. GrishinaVladimir A. Potemkin OriginalPaper 29 September 2013 Pages: 793 - 805
Ab initio study on the noncovalent adsorption of camptothecin anticancer drug onto graphene, defect modified graphene and graphene oxide Nabanita SaikiaRamesh C. Deka OriginalPaper 17 October 2013 Pages: 807 - 821
Toward the discovery of inhibitors of babesipain-1, a Babesia bigemina cysteine protease: in vitro evaluation, homology modeling and molecular docking studies Bianca PérezSandra AntunesCátia Teixeira OriginalPaper 16 October 2013 Pages: 823 - 835