What's New in Discovery Studio 2.0
Access new functionality for flexible docking, fragment-based design and activity profiling
Based on extensive interaction with customers, Discovery Studio 2.0 includes a profusion of new science aimed to deliver the most complete package of modeling and simulation tools for drug discovery available. Included are innovative algorithms for rational flexible docking, fragment-based design and activity profiling, providing ground breaking capabilities only available in Discovery Studio 2.0. Access new tools for protein-protein docking, pK prediction for proteins, enhanced antibody modeling, QSAR, and more.
New Science in the following areas:
DS Sequence Analysis |
Expand your sequence analysis capabilities with the new Antibody modeling protocol inside DS MODELER that uses a pre-compiled Complimentarity Determining Regions ( CDR) information data file to automate the process of CDR loop identification and annotation. A sequence alignment file of the best aligned hits enables automated loop grafting of the CDR regions. |
DS Protein Docking |
Accurately predict protein-protein structure interactions of novel targets rapidly and accurately with DS Protein Docking. Perform rapid rigid body docking with the renowned ZDOCK algorithm, which employs an FFT-based method for identifying docked conformations and scores hits bases on atomic contact energies. Then use the RDOCK algorithm to refine ZDOCK hits based on a CHARMm energy minimization, and score the poses by CHARMm energy and desolvation energy. |
Protein pK Prediction |
Accurately predict protein pK's, pH titration curves, and estimate electrostatic contributions to protein folding energy and binding energy for protein-ligand and protein-protein docking using the new CHARMm-based electrostatics protocol. |
DS Flexible Docking |
Perform rational flexible docking with this new method that combines the proven strength of CHARMm for accurate receptor sampling with efficient, features-based docking. DS Flexible Docking is a realistic approach to flexible docking in which the docking of small molecules is influenced by existing low-energy conformations of side chains in the active site. DS Flexible Docking can be parallelized in multi-core machines or compute clusters for virtual high-throughput screening. |
DS De Novo Ligand Builder |
Rapidly produce lists of completely novel compounds that all contain the features thought to be critical for binding to a specific drug target. DS De Novo Ligand Builder is a unique fragment based design tool that uses pharmacophores to guide the placement of fragments, resulting in hits that not only complement the protein active site, but that also complement each other to create realistic new drug leads. |
Ligand Profiler in DS Catalyst Structure Based Pharmacophore (SBP) |
Understand potential side-effects at the very beginning of the drug design process with Ligand Profiler in DS SBP. Add the curated pharmacophore database, HypoDB, from Inte:Ligand for access to thousands of pharmacophore models to use in activity profiling. Also create pharmacophore models from protein structures to rapidly produce hit lists that are uniquely tailored to fit your specified receptor. Interactive maps of the target active site can be edited and clustered using proprietary knowledge of the receptor to retain only essential information virtual screening. Easily integrate protein structural features with ligand features to create a more complete model of the features critical for binding. This ability to integrate protein data with ligand data can be especially powerful when protein structures are not completely defined, like many kinases. |
DS QSAR |
Use DS QSAR to access hundreds of molecular descriptors, proven in biological systems to correlate with activity. Easily apply modeling techniques such as Bayesian models, multiple linear regression, Partial Least Squares (PLS), Genetic Functional Analysis (GFA), and more. Extend the basic functionality of the package by adding an advanced neural network component and VAMP descriptors, a semi-empirical quantum mechanical method for rapidly calculating highly accurate electronic properties for thousands of candidate compounds. |
DS Library Design |
DS Library Design provides a full suite of similarity and diversity clustering methods specifically tailored for chemical library design. Use Pareto Optimization methods to optimize multiple properties within a chemical library design. All protocols within this package are designed to select the most effective chemical libraries, and members within those libraries, for specific research projects. |
Read the DS Overview 
Request the Free Publication: Validation Studies of the Site-Directed Docking Program LibDock
Access the Webinar Recording: Scientific Advances in Discovery Studio 2.0.