Ligand-based virtual screening under partial shape constraints Mathias M. von BehrenMatthias Rarey OriginalPaper 18 March 2017 Pages: 335 - 347
Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates Meagan C. SmallAsaminew H. AytenfisuAlexander D. MacKerell Jr. OriginalPaper 11 February 2017 Pages: 349 - 363
Quantum probability ranking principle for ligand-based virtual screening Mohammed Mumtaz Al-DabbaghNaomie SalimFaisal Saeed OriginalPaper 20 February 2017 Pages: 365 - 378
Bayesian molecular design with a chemical language model Hisaki IkebataKenta HongoRyo Yoshida OriginalPaper Open access 09 March 2017 Pages: 379 - 391
Predicting DPP-IV inhibitors with machine learning approaches Jie CaiChanjuan LiJun Xu OriginalPaper 02 February 2017 Pages: 393 - 402
As-Rigid-As-Possible molecular interpolation paths Minh Khoa NguyenLéonard JailletStéphane Redon OriginalPaper 20 March 2017 Pages: 403 - 417
