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Pharmacophore searching is routinely done (in Groton) Commercial algorithms not perfect ... Consistency between pharmacophore searching and docking. Why OEChem? ...
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OEChem's Valence Model. Phosphorus with valence 4 can be /- 1. Valence Model (cont'd) Oxygen 1 is allowed valence 3, 5. PDB's HET. PDB sometimes splits into ...
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... to ChemTattoo, specifying the type of fingerprint (MACCS 166 or MACCS 320) ... 5. Input the SMARTS patterns and original compound fingerprints into a depictor ...
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Penalty for Hydrogen bond atoms near non-polar atoms. Desolvation ... HB interactions with angle and distance constraints. HB based on Lone-Pair and Polar ...
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Presented by Andrew Dalke, Dalke Scientific Software ... Originally Thor/Merlin, now an Oracle data cartridge. The servers need to be chemistry aware. ...
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CUP VI February 20-22, 2005. Which Java? In theory, any platform ... CUP VI February 20-22, 2005. Availability. Beta release - mid March. Final release - May ...
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Mark R. McGann, Harold R. Almond, Anthony Nicholls, J. Andrew ... 1 Angstrom step size. Conformers are rigid. Visualization of systematic search. Rotations ...
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The organization of the psychological or social traits and tendencies of a ... Ideal for storage as BLOB. Lossless data storage possible. Definition publicly available ...
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The file format description is published and available on-line from Tripos' WWW site: ... types can be used to resolve the N and C cations and O- anion respectively. ...
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Designed as a small molcule visualization application. Focused on large ... Rotations, translations, rotamer library, append/prepend residue, mutate, etc. ...
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Computer Perception of Topological Symmetry, Craig A. Shelley, Morton E. Munk; J. Chem. ... In 1965 Harry L. Morgan published the algorithm already implemented ...
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Basic ROCS usage. Using VIDA to visualize results. Hands-on examples. Using the Color Force Field ... Minimum example ... A couple of simple examples ...
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1. Designing for solubility - when lowering log P isn't enough 'A lot of modeling is how much crap you can ... Dan Cheney. 24. Solubility Prediction Algorithm ...
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Scientific Visualization software for analyzing large amounts of data. Excellent Swedish design! Very high amount of functionality, ... JChem Cartridge ...
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Computer programs describe molecules to each other using a bewildering variety ... Xylene. Xylol. Yl. Yn. Ytterbium. Yttrium. Z. Zinc. Zirconium ...
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Series of initiatives designed to pursue major opportunities in biomedical ... data with the gene expression and sequence data in the bioinformatics world ...
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Glen Kellogg Virginia Commonwealth University School of Pharmacy ... because one day of training can cost from $2000-$4000 per day, so companies will ...
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... with good chemistry ... into electron density is provided by OpenEye's Shape technology. ... It preserves good chemistry and outputs refinement dictionaries ...
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Rapid docking into electron density is provided by OpenEye's Shape technology. ... It facilitates good chemistry and outputs refinement dictionaries to streamline ...
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