Comparing the performance of meta-classifiers—a case study on selected imbalanced data sets relevant for prediction of liver toxicity Sankalp JainEleni KotsampasakouGerhard F. Ecker OriginalPaper Open access 06 April 2018 Pages: 583 - 590
Investigation of the binding mode of a novel cruzain inhibitor by docking, molecular dynamics, ab initio and MM/PBSA calculations Luan Carvalho MartinsPedro Henrique Monteiro TorresRafaela Salgado Ferreira OriginalPaper 21 March 2018 Pages: 591 - 605
Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesterase Érica C. M. NascimentoMónica OlivaJuan Andrés OriginalPaper 26 March 2018 Pages: 607 - 622
Molecular dynamics characterization of the SAMHD1 Aicardi–Goutières Arg145Gln mutant: structural determinants for the impaired tetramerization Francesca CardamoneMattia FalconiAlessandro Desideri OriginalPaper 28 March 2018 Pages: 623 - 632
DR2DI: a powerful computational tool for predicting novel drug-disease associations Lu LuHua Yu OriginalPaper 23 April 2018 Pages: 633 - 642
Discovery of a small-molecule inhibitor of Dvl–CXXC5 interaction by computational approaches Songling MaJiwon ChoiKyoung Tai No OriginalPaper 07 April 2018 Pages: 643 - 655