Lessons learned from the design of chemical space networks and opportunities for new applications Martin VogtDagmar StumpfeJürgen Bajorath Perspective 05 March 2016 Pages: 191 - 208
Autocorrelation descriptor improvements for QSAR: 2DA_Sign and 3DA_Sign Gregory SliwoskiJeffrey MendenhallJens Meiler OriginalPaper 31 December 2015 Pages: 209 - 217
Incorporating specificity into optimization: evaluation of SPA using CSAR 2014 and CASF 2013 benchmarks Zhiqiang YanJin Wang OriginalPaper 15 February 2016 Pages: 219 - 227
A k-nearest neighbor classification of hERG K+ channel blockers Swapnil ChavanAhmed AbdelazizIan A. Nicholls OriginalPaper Open access 10 February 2016 Pages: 229 - 236
1001 Ways to run AutoDock Vina for virtual screening Mohammad Mahdi JaghooriBoris BleijlevensSilvia D. Olabarriaga OriginalPaper Open access 20 February 2016 Pages: 237 - 249
Conformational flexibility of DENV NS2B/NS3pro: from the inhibitor effect to the serotype influence Erika PiccirilloBenjamin MergetAntonia T. do Amaral OriginalPaper 29 February 2016 Pages: 251 - 270
Pep-Calc.com: a set of web utilities for the calculation of peptide and peptoid properties and automatic mass spectral peak assignment Sam LearSteven L. Cobb OriginalPaper Open access 24 February 2016 Pages: 271 - 277