hivemind.eyesopen.com

eyesopen.com

Cheminformatics and Molecular Modeling | OpenEye Scientific Software

http://www.eyesopen.com/ja

Confidence Levels for iPhone. Subscribe to News and Announcements. SZYBKI v1.9.0 Released. OpenEye Toolkits v2016.Jun released. OpenEye Toolkits v2016.Feb released. OEDocking v3.2 released. OpenEye Toolkits v2015.October released. Raquo; News Archive. June 5-6, 2014. June 4-5, 2015. May 19-20, 2016. Raquo; Event Archive. On the Passing of Andrew Grant. Curing Pharma: (1) Avoiding Hype-based Science. What Is Really Killing Pharma. The Rant Goes On. Ant’s Rant The First of Many.

eyesopen.com

Grapheme™ TK | OpenEye Scientific Software

http://www.eyesopen.com/grapheme-tk

Confidence Levels for iPhone. Parallelization - PVM and MPI. 2D structure depiction of molecules is the "natural language" of chemists, since this representation instantly conveys many important molecular properties. Grapheme TK provides several representation schemes that allow visualization of complex molecular interactions and properties in a clear and coherent 2D format that is the most natural to chemists. Wide range of built-in atom and bond glyphs for annotation. Example of the 2w3a complex (a) in...

eyesopen.com

GraphSim TK | OpenEye Scientific Software

http://www.eyesopen.com/graphsim-tk

Confidence Levels for iPhone. Parallelization - PVM and MPI. Measuring molecular similarity and diversity plays an important role in various steps of the drug design cycle. Calculating molecule similarity is extensively used in applications such as virtual screening, property prediction, synthesis design and chemical database clustering. Provides five different fingerprint types to perform 2D molecular similarity measurements:. The novelty of the GraphSim TK. Fingerprint generation is that it gives full ...

eyesopen.com

QUACPAC | OpenEye Scientific Software

http://www.eyesopen.com/quacpac

Confidence Levels for iPhone. Parallelization - PVM and MPI. Tautomer / Protomer Enumeration and Charge Assignment. Offers everything necessary to do charges well. As the chemistry of molecular interactions is a matter of shape and electrostatics, accurate or at least consistent charge representation. Is critical in drug design. However even the best charge models are of limited value if protonation states are wrong. QUACPAC provides pKa and tautomer enumeration. Protonation state enumeration for pH 2-14.

eyesopen.com

OEDocking | OpenEye Scientific Software

http://www.eyesopen.com/oedocking

Confidence Levels for iPhone. Parallelization - PVM and MPI. Is a suite of well-validated molecular docking tools and workflows, each specifically designed to address its own unique aspect of protein-ligand interaction. Specifically, it features POSIT. For informed pose prediction as well as FRED. As complementary tools for virtual screening. Most of the functionality available in OEDocking is also available in toolkit form via the OEDocking TK. Ligand guided pose prediction. Choosing the best result!

eyesopen.com

ROCS | OpenEye Scientific Software

http://www.eyesopen.com/rocs

Confidence Levels for iPhone. Parallelization - PVM and MPI. Shape Similarity for Virtual Screening and Lead Hopping. Is a powerful virtual screening. ROCS is a fast shape comparison application, based on the idea that molecules have similar shape if their volumes overlay well and any volume mismatch is a measure of dissimilarity. It uses a smooth Gaussian function to represent the molecular volume [5], so it is possible to routinely minimize to the best global match. Is the innovative graphical user int...

eyesopen.com

Products | OpenEye Scientific Software

http://www.eyesopen.com/products

Confidence Levels for iPhone. Parallelization - PVM and MPI. OpenEye's portfolio of molecular modeling applications is presented as a workflow involving ligand- and structure-based design strategies. FILTER. Prepare the input compounds by removal of undesirables and application of a variety of charge models. Next, OMEGA. Generates high quality 3D conformer ensembles. ROCS. Searches compound libraries for 3D shape (and chemistry) similar molecules. EON. May then be used to refine the ROCS.

eyesopen.com

VIDA | OpenEye Scientific Software

http://www.eyesopen.com/vida

Confidence Levels for iPhone. Parallelization - PVM and MPI. Visualizing docking results with VIDA's Grapheme. View of a ligand showing molecular surface and electrostatic potential field. Visualization and Communication of Modeling Results. Advanced 3D graphics for high quality molecular visualizations. Robust handling and easy browsing of large molecular data sets. Chemically aware spreadsheet featuring real-time interaction with 1D (SMILES), 2D, and 3D displays. Supported on Linux, Windows. OpenEye To...

eyesopen.com

SZYBKI | OpenEye Scientific Software

http://www.eyesopen.com/szybki

Confidence Levels for iPhone. Parallelization - PVM and MPI. 1] optimizes molecular structures with the Merck Molecular Force Field. Either with or without solvent effect, to yield quality 3D molecular structures for use as input to other programs. Since the chemistry of molecular interactions is a matter of shape and electrostatics, it is impossible to consider either without reasonable 3D molecular structures. Making it useful in conjunction with docking programs. Optimization of a ligand with SZYBKI.

eyesopen.com

pKa Prospector | OpenEye Scientific Software

http://www.eyesopen.com/pka-prospector

Confidence Levels for iPhone. Parallelization - PVM and MPI. Providing protonation insights for novel molecules. Search by molecular properties. A well-curated database of high-quality experimental pKa measurements. Complete experimental data and reference for each measurement. Search using rooted maximum common substructure (MCS) with "electronically-aware" scoring. Advanced filters and alternate search methods. Search by fingerprint similarity. Auto-identification of ionizable groups. This database can...