AMBER Thermodynamic Integration / Relative Free Energy of Binding / NMR Conformation Distributions / MOEsaic - SAR Explorer / Pairwise Analysis of MMPs / Ion channels

We will introduce the new capabilities in the latest version of the MOE software release which includes running AMBER Thermodynamic Integration (TI) from MOE and subsequent analysis as well as predicting solution phase NMR conformation distribution. Mike will also describe enhancements to MOEsaic - SAR Explorer which include customizing project configurations and property models, MOEsaic session updating and sharing, virtual compound design with integrated sketcher and pair mode analysis.

Ensemble protein properties / bispecific antibodies / CDR grafting / high-throughput homology modeling

We will present and demonstrate the new biologics features in MOE 2019.01. These include pH dependent ensemble protein property calculations, bispecific antibody modeling and advanced CDR grafting as well as high-throughput protein homology modeling. Various other related new features will also be discussed.