Leaving us with fond memories, smiles, SMILES and, alas, tears: a tribute to David Weininger, 1952–2016 Johann GasteigerYvonne MartinTerry Stouch Editorial 03 February 2018 Pages: 313 - 319
Design of a tripartite network for the prediction of drug targets Ryo KunimotoJürgen Bajorath OriginalPaper 16 January 2018 Pages: 321 - 330
Validation of tautomeric and protomeric binding modes by free energy calculations. A case study for the structure based optimization of d-amino acid oxidase inhibitors Zoltán OrgovánGyörgy G. FerenczyGyörgy M. Keserű OriginalPaper 15 January 2018 Pages: 331 - 345
Discovering new PI3Kα inhibitors with a strategy of combining ligand-based and structure-based virtual screening Miao YuQiong GuJun Xu OriginalPaper 06 January 2018 Pages: 347 - 361
Congestion game scheduling for virtual drug screening optimization Natalia NikitinaEvgeny IvashkoAndrei Tchernykh OriginalPaper 20 December 2017 Pages: 363 - 374
A combined Fisher and Laplacian score for feature selection in QSAR based drug design using compounds with known and unknown activities Mohammad Amin Valizade HasanloeiRazieh SheikhpourHamdollah Sharifi OriginalPaper 26 December 2017 Pages: 375 - 384
“In silico” study of the binding of two novel antagonists to the nociceptin receptor Stefano Della LongaAlessandro Arcovito OriginalPaper 16 January 2018 Pages: 385 - 400