Journal of Chemical Information and Modeling via MedWorm.com MedWorm.com provides a medical RSS filtering service. Over 6000 RSS medical sources are combined and output via different filters. This feed contains the latest items from the 'Journal of Chemical Information and Modeling' source. Thu, 09 Feb 2012 13:01:43 +0100 SiteBinder: An Improved Approach for Comparing Multiple Protein Structural Motifs http://www.medworm.com/index.php?rid=5673109&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FPwqPSVMr6LA%2Fci200444d Journal of Chemical Information and ModelingDOI: 10.1021/ci200444d (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5673109 Wed, 08 Feb 2012 14:48:34 +0100 5673109 ProBiS-Database: Precalculated Binding Site Similarities and Local Pairwise Alignments of PDB Structures http://www.medworm.com/index.php?rid=5673110&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FjhMHXF-r4eg%2Fci2005687 Journal of Chemical Information and ModelingDOI: 10.1021/ci2005687 (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5673110 Tue, 07 Feb 2012 20:14:27 +0100 5673110 Homology Model-Guided 3D-QSAR Studies of HIV-1 Integrase Inhibitors http://www.medworm.com/index.php?rid=5673111&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2Fh2JFRWb860Y%2Fci200485a Journal of Chemical Information and ModelingDOI: 10.1021/ci200485a (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5673111 Tue, 07 Feb 2012 19:30:36 +0100 5673111 chemicalize.org http://www.medworm.com/index.php?rid=5673113&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2F3VaMYWtOHGU%2Fci300046g Journal of Chemical Information and ModelingDOI: 10.1021/ci300046g (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5673113 Tue, 07 Feb 2012 13:37:01 +0100 5673113 Exploring Inhibitor Release Pathways in Histone Deacetylases Using Random Acceleration Molecular Dynamics Simulations http://www.medworm.com/index.php?rid=5673112&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FP11yWANiCsk%2Fci200584f Journal of Chemical Information and ModelingDOI: 10.1021/ci200584f (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5673112 Tue, 07 Feb 2012 05:16:04 +0100 5673112 Fighting High Molecular Weight in Bioactive Molecules with Sub-Pharmacophore-Based Virtual Screening http://www.medworm.com/index.php?rid=5673114&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FnVjO9arE2X8%2Fci200402r Journal of Chemical Information and ModelingDOI: 10.1021/ci200402r (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5673114 Mon, 06 Feb 2012 13:37:50 +0100 5673114 Ninth International Conference on Chemical Structures, June 5–9, 2011, Noordwijkerhout, The Netherlands http://www.medworm.com/index.php?rid=5673115&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2F3Q1SMqgJkbU%2Fci3000584 Journal of Chemical Information and ModelingDOI: 10.1021/ci3000584 (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5673115 Mon, 06 Feb 2012 13:23:22 +0100 5673115 Development of Surface-SFED Models for Polar Solvents http://www.medworm.com/index.php?rid=5655599&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FyN4-6oYFmWk%2Fci2004913 Journal of Chemical Information and ModelingDOI: 10.1021/ci2004913 (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5655599 Wed, 01 Feb 2012 12:02:12 +0100 5655599 Analyzing the Molecular Basis of Enzyme Stability in Ethanol/Water Mixtures Using Molecular Dynamics Simulations http://www.medworm.com/index.php?rid=5643243&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2Fy_4OYRu0moA%2Fci200455z Journal of Chemical Information and ModelingDOI: 10.1021/ci200455z (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5643243 Mon, 30 Jan 2012 11:29:57 +0100 5643243 Prospects for Tertiary Structure Prediction of RNA Based on Secondary Structure Information http://www.medworm.com/index.php?rid=5634571&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FUQ5jGkmeuN0%2Fci2003413 Journal of Chemical Information and ModelingDOI: 10.1021/ci2003413 (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5634571 Thu, 26 Jan 2012 21:12:30 +0100 5634571 Molecular Dynamics Simulations for Human CAR Inverse Agonists http://www.medworm.com/index.php?rid=5634572&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FTsh3syosqhU%2Fci200432k Journal of Chemical Information and ModelingDOI: 10.1021/ci200432k (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5634572 Wed, 25 Jan 2012 16:28:31 +0100 5634572 Exploring Polypharmacology Using a ROCS-Based Target Fishing Approach http://www.medworm.com/index.php?rid=5624163&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FtQhF6kQ0P4k%2Fci2003544 Journal of Chemical Information and ModelingDOI: 10.1021/ci2003544 (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5624163 Mon, 23 Jan 2012 20:24:04 +0100 5624163 Protein Secondary Structure Prediction with SPARROW http://www.medworm.com/index.php?rid=5624164&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FWUOEyAv1vNg%2Fci200321u Journal of Chemical Information and ModelingDOI: 10.1021/ci200321u (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5624164 Mon, 23 Jan 2012 19:50:13 +0100 5624164 Insights into the Conformational Switching Mechanism of the Human Vascular Endothelial Growth Factor Receptor Type 2 Kinase Domain http://www.medworm.com/index.php?rid=5624165&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2F8yol-DyTgBk%2Fci200513a Journal of Chemical Information and ModelingDOI: 10.1021/ci200513a (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5624165 Mon, 23 Jan 2012 19:50:11 +0100 5624165 Conformational Analysis of 6α- and 6β-Naltrexol and Derivatives and Relationship to Opioid Receptor Affinity http://www.medworm.com/index.php?rid=5616295&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FeH8of5VdRW0%2Fci200405u Journal of Chemical Information and ModelingDOI: 10.1021/ci200405u (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5616295 Fri, 20 Jan 2012 21:32:38 +0100 5616295 A Robust Force Field Based Method for Calculating Conformational Energies of Charged Drug-Like Molecules http://www.medworm.com/index.php?rid=5616296&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FD-sDEsQxAEA%2Fci200345f Journal of Chemical Information and ModelingDOI: 10.1021/ci200345f (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5616296 Fri, 20 Jan 2012 16:25:59 +0100 5616296 Proteins as Sponges: A Statistical Journey along Protein Structure Organization Principles http://www.medworm.com/index.php?rid=5616297&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2F3YK88CQGyvM%2Fci2005127 Journal of Chemical Information and ModelingDOI: 10.1021/ci2005127 (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5616297 Thu, 19 Jan 2012 21:39:47 +0100 5616297 Structural Characterizations of Oligopyridyl Foldamers, α-Helix Mimetics http://www.medworm.com/index.php?rid=5603163&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FS31_hmgPmjA%2Fci200424a Journal of Chemical Information and ModelingDOI: 10.1021/ci200424a (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5603163 Tue, 17 Jan 2012 16:17:32 +0100 5603163 Comparative Studies on Some Metrics for External Validation of QSPR Models http://www.medworm.com/index.php?rid=5603164&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FnIR3r40YC-M%2Fci200520g Journal of Chemical Information and ModelingDOI: 10.1021/ci200520g (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5603164 Tue, 17 Jan 2012 13:31:57 +0100 5603164 Revisiting the General Solubility Equation: In Silico Prediction of Aqueous Solubility Incorporating the Effect of Topographical Polar Surface Area http://www.medworm.com/index.php?rid=5591748&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2F4TCf2UDvOpA%2Fci200387c Journal of Chemical Information and ModelingDOI: 10.1021/ci200387c (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5591748 Fri, 13 Jan 2012 21:00:43 +0100 5591748 Binding Conformation of 2-Oxoamide Inhibitors to Group IVA Cytosolic Phospholipase A2 Determined by Molecular Docking Combined with Molecular Dynamics http://www.medworm.com/index.php?rid=5591749&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2Fabik6LE8Tr0%2Fci2005093 Journal of Chemical Information and ModelingDOI: 10.1021/ci2005093 (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5591749 Tue, 10 Jan 2012 13:00:47 +0100 5591749 JGromacs: A Java Package for Analyzing Protein Simulations http://www.medworm.com/index.php?rid=5576160&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FL16Ow8Jb_KA%2Fci200289s Journal of Chemical Information and ModelingDOI: 10.1021/ci200289s (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5576160 Mon, 09 Jan 2012 05:35:41 +0100 5576160 Kinase-Kernel Models: Accurate In silico Screening of 4 Million Compounds Across the Entire Human Kinome http://www.medworm.com/index.php?rid=5567865&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FlOPgd5M2N1Y%2Fci200314j Journal of Chemical Information and ModelingDOI: 10.1021/ci200314j (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5567865 Fri, 06 Jan 2012 05:49:42 +0100 5567865 Visual Characterization and Diversity Quantification of Chemical Libraries: 2. Analysis and Selection of Size-Independent, Subspace-Specific Diversity Indices http://www.medworm.com/index.php?rid=5567866&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FmIIy7_aQWHA%2Fci200535y Journal of Chemical Information and ModelingDOI: 10.1021/ci200535y (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5567866 Thu, 05 Jan 2012 14:53:57 +0100 5567866 Combining Global and Local Measures for Structure-Based Druggability Predictions http://www.medworm.com/index.php?rid=5567867&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FYUnuEcsrhHM%2Fci200454v Journal of Chemical Information and ModelingDOI: 10.1021/ci200454v (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5567867 Thu, 05 Jan 2012 12:06:34 +0100 5567867 Molecular Dynamic Behavior and Binding Affinity of Flavonoid Analogues to the Cyclin Dependent Kinase 6/cyclin D Complex http://www.medworm.com/index.php?rid=5556453&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FX8CH6D7YuDw%2Fci200304v Journal of Chemical Information and ModelingDOI: 10.1021/ci200304v (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5556453 Thu, 29 Dec 2011 14:58:47 +0100 5556453 Improved Chemical Text Mining of Patents with Infinite Dictionaries and Automatic Spelling Correction http://www.medworm.com/index.php?rid=5549224&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FsQ_RFSj-KdE%2Fci200463r Journal of Chemical Information and ModelingDOI: 10.1021/ci200463r (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5549224 Wed, 28 Dec 2011 20:21:35 +0100 5549224 Discovery of Novel Histamine H4 and Serotonin Transporter Ligands Using the Topological Feature Tree Descriptor http://www.medworm.com/index.php?rid=5549225&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FrJAhAQsubWI%2Fci2004972 Journal of Chemical Information and ModelingDOI: 10.1021/ci2004972 (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5549225 Wed, 28 Dec 2011 15:30:38 +0100 5549225 Handling of Tautomerism and Stereochemistry in Compound Registration http://www.medworm.com/index.php?rid=5549226&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2F6Y4vXnQ5ATY%2Fci200330x Journal of Chemical Information and ModelingDOI: 10.1021/ci200330x (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5549226 Wed, 28 Dec 2011 15:30:17 +0100 5549226 Molecular Dynamics Simulations of a Hyperthermophilic and a Mesophilic Protein L30e http://www.medworm.com/index.php?rid=5549227&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FwmYILsR2mlo%2Fci200184y Journal of Chemical Information and ModelingDOI: 10.1021/ci200184y (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5549227 Tue, 27 Dec 2011 16:40:22 +0100 5549227 A Structure-Based Approach to Understanding Somatostatin Receptor-4 Agonism (sst4) http://www.medworm.com/index.php?rid=5549228&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2Fe8srmSwQZwQ%2Fci200375j Journal of Chemical Information and ModelingDOI: 10.1021/ci200375j (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5549228 Tue, 27 Dec 2011 16:39:50 +0100 5549228 Design of Combinatorial Libraries for the Exploration of Virtual Hits from Fragment Space Searches with LoFT http://www.medworm.com/index.php?rid=5549229&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FIEAtE1_Ho9A%2Fci2003957 Journal of Chemical Information and ModelingDOI: 10.1021/ci2003957 (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5549229 Tue, 27 Dec 2011 16:39:44 +0100 5549229 Hot Spots and Transient Pockets: Predicting the Determinants of Small-Molecule Binding to a Protein–Protein Interface http://www.medworm.com/index.php?rid=5549230&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2Fuz8qAEVapCI%2Fci200322s Journal of Chemical Information and ModelingDOI: 10.1021/ci200322s (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5549230 Tue, 27 Dec 2011 15:16:59 +0100 5549230 Searching the “Biologically Relevant”Conformation of Dopamine: A Computational Approach http://www.medworm.com/index.php?rid=5549231&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FzKcqVqTo1t0%2Fci2004225 Journal of Chemical Information and ModelingDOI: 10.1021/ci2004225 (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5549231 Tue, 27 Dec 2011 15:16:31 +0100 5549231 Improved Machine Learning Models for Predicting Selective Compounds http://www.medworm.com/index.php?rid=5541854&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2F7Db7bjYQowQ%2Fci200346b Journal of Chemical Information and ModelingDOI: 10.1021/ci200346b (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5541854 Fri, 23 Dec 2011 19:13:49 +0100 5541854 Virtual Screening Data Fusion Using Both Structure- and Ligand-Based Methods http://www.medworm.com/index.php?rid=5532260&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FZvsgwzWYFxs%2Fci2004835 Journal of Chemical Information and ModelingDOI: 10.1021/ci2004835 (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5532260 Thu, 22 Dec 2011 12:03:20 +0100 5532260 Assessment of Weak Intermolecular Interactions Across QM/MM Noncovalent Boundaries http://www.medworm.com/index.php?rid=5532261&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FOdE93BWty_s%2Fci200406s Journal of Chemical Information and ModelingDOI: 10.1021/ci200406s (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5532261 Wed, 21 Dec 2011 12:19:20 +0100 5532261 Utility-Aware Screening with Clique-Oriented Prioritization http://www.medworm.com/index.php?rid=5532262&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FVMdRFMs47Js%2Fci2003285 Journal of Chemical Information and ModelingDOI: 10.1021/ci2003285 (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5532262 Tue, 20 Dec 2011 16:18:30 +0100 5532262 Hydride Dissociation Energies of Six-Membered Heterocyclic Organic Hydrides Predicted by ONIOM-G4Method http://www.medworm.com/index.php?rid=5532263&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FkJrS6DVin28%2Fci2001567 Journal of Chemical Information and ModelingDOI: 10.1021/ci2001567 (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5532263 Tue, 20 Dec 2011 12:47:32 +0100 5532263 Utilizing Experimental Data for Reducing Ensemble Size in Flexible-Protein Docking http://www.medworm.com/index.php?rid=5520018&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FJX-415Rpfi4%2Fci200428t Journal of Chemical Information and ModelingDOI: 10.1021/ci200428t (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5520018 Mon, 19 Dec 2011 18:15:41 +0100 5520018 Design of Novel FLT-3 Inhibitors Based on Dual-Layer 3D-QSAR Model and Fragment-Based Compounds in Silico http://www.medworm.com/index.php?rid=5511407&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FyjoQJz9OzFU%2Fci200434f Journal of Chemical Information and ModelingDOI: 10.1021/ci200434f (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5511407 Fri, 16 Dec 2011 15:38:35 +0100 5511407 Integrating Medicinal Chemistry, Organic/Combinatorial Chemistry, and Computational Chemistry for the Discovery of Selective Estrogen Receptor Modulators with Forecaster, a Novel Platform for Drug Discovery http://www.medworm.com/index.php?rid=5511409&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FA_bdMo0K-xg%2Fci2004779 Journal of Chemical Information and ModelingDOI: 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Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5373543 Wed, 02 Nov 2011 18:56:20 +0100 5373543 New Aryl Hydrocarbon Receptor Homology Model Targeted To Improve Docking Reliability http://www.medworm.com/index.php?rid=5373544&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FlukrffBhUIE%2Fci2001617 Journal of Chemical Information and ModelingDOI: 10.1021/ci2001617 (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5373544 Wed, 02 Nov 2011 17:45:00 +0100 5373544 Exploiting Domain Knowledge for Improved Quantitative High-Throughput Screening Curve Fitting http://www.medworm.com/index.php?rid=5373545&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2F1yikRPfOmlA%2Fci200210d Journal of Chemical Information and ModelingDOI: 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of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5292082 Tue, 04 Oct 2011 11:48:25 +0100 5292082 Pocket-Space Maps To Identify Novel Binding-Site Conformations in Proteins http://www.medworm.com/index.php?rid=5280581&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2F7vBT5Y0dmGc%2Fci200168b Journal of Chemical Information and ModelingDOI: 10.1021/ci200168b (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5280581 Fri, 30 Sep 2011 15:24:29 +0100 5280581 Two New Parameters Based on Distances in a Receiver Operating Characteristic Chart for the Selection of Classification Models http://www.medworm.com/index.php?rid=5267746&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FsHgbNeu9rCA%2Fci2003076 Journal of Chemical Information and ModelingDOI: 10.1021/ci2003076 (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5267746 Thu, 29 Sep 2011 19:00:16 +0100 5267746 Combined 3D-QSAR, Molecular Docking, and Molecular Dynamics Study on Piperazinyl-Glutamate-Pyridines/Pyrimidines as Potent P2Y12 Antagonists for Inhibition of Platelet Aggregation http://www.medworm.com/index.php?rid=5267747&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FXFASYXonT-k%2Fci2002878 Journal of Chemical Information and ModelingDOI: 10.1021/ci2002878 (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5267747 Thu, 29 Sep 2011 18:02:51 +0100 5267747 Exploring a Model of a Chemokine Receptor/Ligand Complex in an Explicit Membrane Environment by Molecular Dynamics Simulation: The Human CCR1 Receptor 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Isozymes Based on Quantitative High Throughput Screening Data http://www.medworm.com/index.php?rid=5267750&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2F0JxhA8cGyVo%2Fci200311w Journal of Chemical Information and ModelingDOI: 10.1021/ci200311w (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5267750 Mon, 26 Sep 2011 19:43:19 +0100 5267750 REPROVIS-DB: A Benchmark System for Ligand-Based Virtual Screening Derived from Reproducible Prospective Applications http://www.medworm.com/index.php?rid=5267751&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2Fj3zekWLjgQM%2Fci200309j Journal of Chemical Information and ModelingDOI: 10.1021/ci200309j (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5267751 Mon, 26 Sep 2011 19:40:49 +0100 5267751 Performance Assessment of Semiempirical Molecular Orbital Methods in Describing Halogen Bonding: Quantum Mechanical and Quantum Mechanical/Molecular Mechanical-Molecular Dynamics Study http://www.medworm.com/index.php?rid=5267752&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FCVd9eS8uSms%2Fci2002582 Journal of Chemical Information and ModelingDOI: 10.1021/ci2002582 (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5267752 Mon, 26 Sep 2011 19:39:30 +0100 5267752 Discovery of Novel Promising Targets for Anti-AIDS Drug Developments by Computer Modeling: Application to the HIV-1 gp120 V3 Loop http://www.medworm.com/index.php?rid=5245565&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FS1M-TR1vmfQ%2Fci200255t Journal of Chemical Information and ModelingDOI: 10.1021/ci200255t (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5245565 Thu, 22 Sep 2011 17:52:04 +0100 5245565 Development of a Minimal Kinase Ensemble Receptor (MKER) for Surrogate AutoShim http://www.medworm.com/index.php?rid=5245566&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FJNBnErZDmeA%2Fci200234p Journal of Chemical Information and ModelingDOI: 10.1021/ci200234p (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5245566 Wed, 21 Sep 2011 11:12:10 +0100 5245566 RASA: A Rapid Retrosynthesis-Based Scoring Method for 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Modeling journals http://www.medworm.com/rss/comments.php?id=5232174 Fri, 16 Sep 2011 04:52:59 +0100 5232174 Structural Basis of Specific Binding between Aurora A and TPX2 by Molecular Dynamics Simulations http://www.medworm.com/index.php?rid=5232175&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2F-T8QhP9BhZ0%2Fci2002439 Journal of Chemical Information and ModelingDOI: 10.1021/ci2002439 (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5232175 Thu, 15 Sep 2011 18:50:41 +0100 5232175 Combined Approach Using Ligand Efficiency, Cross-Docking, and Antitarget Hits for Wild-Type and Drug-Resistant Y181C HIV-1 Reverse Transcriptase http://www.medworm.com/index.php?rid=5232176&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2F9DMy6Eakqfs%2Fci200203h Journal of Chemical Information and ModelingDOI: 10.1021/ci200203h (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5232176 Thu, 15 Sep 2011 14:44:11 +0100 5232176 Rapid Shape-Based Ligand Alignment and Virtual Screening Method Based on Atom/Feature-Pair Similarities and Volume Overlap Scoring http://www.medworm.com/index.php?rid=5232177&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FiV6CUO-OaMI%2Fci2002704 Journal of Chemical Information and ModelingDOI: 10.1021/ci2002704 (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5232177 Thu, 15 Sep 2011 13:46:55 +0100 5232177 AADS - An Automated Active Site Identification, Docking, and Scoring Protocol for Protein Targets Based on Physicochemical Descriptors 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Calculations on Molecular Dynamics Trajectories: Increasing the Efficiency Using Systematic Frame Selection http://www.medworm.com/index.php?rid=5232180&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FZIF0DkTgfpM%2Fci200191m Journal of Chemical Information and ModelingDOI: 10.1021/ci200191m (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5232180 Thu, 15 Sep 2011 11:47:54 +0100 5232180 A Binary Ant Colony Optimization Classifier for Molecular Activities http://www.medworm.com/index.php?rid=5232181&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2F-luFN5EM6AE%2Fci200186m Journal of Chemical Information and ModelingDOI: 10.1021/ci200186m (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5232181 Wed, 14 Sep 2011 12:09:06 +0100 5232181 Insights into Molecular Basis of Cytochrome P450 Inhibitory Promiscuity of Compounds http://www.medworm.com/index.php?rid=5232182&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FcOpbzKiWyJQ%2Fci200317s Journal of Chemical Information and ModelingDOI: 10.1021/ci200317s (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5232182 Wed, 14 Sep 2011 12:08:06 +0100 5232182 A Mechanistic Hypothesis for the Cytochrome P450-Catalyzed Cis–Trans Isomerization of 4-Hydroxytamoxifen: An Unusual Redox Reaction http://www.medworm.com/index.php?rid=5217123&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FatiHr0IAWOw%2Fci2001082 Journal of Chemical Information and ModelingDOI: 10.1021/ci2001082 (Source: Journal of Chemical Information and Modeling) Journal of Chemical 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Information and ModelingDOI: 10.1021/ci200251a (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5202986 Thu, 08 Sep 2011 11:53:01 +0100 5202986 Anatomy of High-Performance 2D Similarity Calculations http://www.medworm.com/index.php?rid=5202987&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FmIVxv1x7zC4%2Fci200235e Journal of Chemical Information and ModelingDOI: 10.1021/ci200235e (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5202987 Wed, 07 Sep 2011 19:28:41 +0100 5202987 Normal Mode Analysis of Trp RNA Binding Attenuation Protein: Structure and Collective Motions http://www.medworm.com/index.php?rid=5202988&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FC9iYp4RayEc%2Fci200268y Journal of Chemical Information and ModelingDOI: 10.1021/ci200268y (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5202988 Wed, 07 Sep 2011 15:29:58 +0100 5202988 Snooker: A Structure-Based Pharmacophore Generation Tool Applied to Class A GPCRs http://www.medworm.com/index.php?rid=5202989&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FOu9hq79IYT8%2Fci200088d Journal of Chemical Information and ModelingDOI: 10.1021/ci200088d (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5202989 Tue, 06 Sep 2011 18:42:38 +0100 5202989 Discovery of Novel Selective Serotonin Reuptake Inhibitors through Development of a Protein-Based Pharmacophore 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Data: Application to Exchange-Coupled Non-Kramers Binuclear Iron Active Sites http://www.medworm.com/index.php?rid=5190385&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2Fy95AMiPWMCc%2Fci2001296 Journal of Chemical Information and ModelingDOI: 10.1021/ci2001296 (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5190385 Thu, 01 Sep 2011 18:21:32 +0100 5190385 Scaffold Diversity of Exemplified Medicinal Chemistry Space http://www.medworm.com/index.php?rid=5190387&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2F30AJqdQ5-9A%2Fci2001428 Journal of Chemical Information and ModelingDOI: 10.1021/ci2001428 (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5190387 Wed, 31 Aug 2011 11:02:05 +0100 5190387 Scoring and Lessons Learned with the CSAR Benchmark Using an Improved Iterative Knowledge-Based Scoring Function http://www.medworm.com/index.php?rid=5190386&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FVw_zcSdiCTc%2Fci2000727 Journal of Chemical Information and ModelingDOI: 10.1021/ci2000727 (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5190386 Wed, 31 Aug 2011 04:54:00 +0100 5190386 Combined Application of Cheminformatics- and Physical Force Field-Based Scoring Functions Improves Binding Affinity Prediction for CSAR Data Sets http://www.medworm.com/index.php?rid=5178955&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2FHguQfWushiA%2Fci200146e Journal of Chemical Information and ModelingDOI: 10.1021/ci200146e (Source: Journal of Chemical Information and Modeling) Journal of 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Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5178957 Mon, 29 Aug 2011 19:08:19 +0100 5178957 Selection of In Silico Drug Screening Results for G-Protein-Coupled Receptors by Using Universal Active Probes http://www.medworm.com/index.php?rid=5173738&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Ffeedproxy.google.com%2F%7Er%2Facs%2Fjcisd8%2F%7E3%2F7tSuP9TCXSk%2Fci200236x Journal of Chemical Information and ModelingDOI: 10.1021/ci200236x (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=5173738 Mon, 29 Aug 2011 18:45:36 +0100 5173738