This requirement includes the following Schrodinger brand name software licenses and interchangeable tokens, including support, for the 12-month period of 07-01-16 through 06-30-17: - 2 Floating Licenses for FEP+ - 1 Floating License for Prime - 1 Floating License for PIPER - 1 Floating License for BioLuminate - 10 Floating Licenses for MacroModel and Jaguar - 24 Floating Licenses for Glide - 18 Interchangeable Tokens to be used with Library for AutoQSAR, Canvas, ConfGen, Core Hopping, Desmond, Desmond GPU, Epik, Fieldbased QSAR, Glide, Jaguar, Jaguar pKa, LigPrep, MacroModel, MCPRO+, Membrane Permeability, P450 SOM Prediction, Phase, Shape Screening, Prime, PrimeX, QikProp, QSite, SiteMap, Strike, XP Visualizer In order to continue providing expert support to the NIH research community, CIT requires the continued use of commercially available molecular modeling software products for the specified 12-month period that provide all of the following functionalities: (1) a powerful and innovative software application for accurate protein structure predictions; (2) a fully-integrated protein structure program that provides an easy-to-use interface that takes a novice user intuitively from sequence to alignment to refined structure; (3) the ability to provide the expert user complete control over calculation settings to maximize accuracy of predictions; (4) a powerful and complete tool for generating accurate receptor models for structure-based drug design; (5) the ability to combine leading force fields, accurate effective solvation models, and advanced conformational searching methods that provide the most complete molecular modeling package suitable for a wide array of research; (6) a complete solution for ligand-receptor docking which provides the full spectrum of speed and accuracy from high-throughput virtual screening of millions of compounds to extremely accurate binding mode predictions with consistently high enrichment at every level; and (7) the ability of the software products to work with each other to simulate receptor flexibility in response to ligand-binding events. CIT has determined that the Schrodinger brand name proprietary software products, which have been used by NIH researchers since 2000, are the only commercially available ones that can provide the combination of comprehensive molecular modeling functionalities described above that are required by the researchers.
