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. Tue, 16 Mar 2010 17:36:37 +0100 Molecular Dynamics Simulations of the HIV-1 Integrase Dimerization Interface: Guidelines for the Design of a Novel Class of Integrase Inhibitors http://www.medworm.com/index.php?rid=3369492&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900403s%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3369492 Tue, 16 Mar 2010 10:03:59 +0100 3369492 Combining 3-D Quantitative Structure−Activity Relationship with Ligand Based and Structure Based Alignment Procedures for in Silico Screening of New Hepatitis C Virus NS5B Polymerase Inhibitors http://www.medworm.com/index.php?rid=3361858&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci9004749%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3361858 Sat, 13 Mar 2010 11:03:54 +0100 3361858 Evaluation of pKa Estimation Methods on 211 Druglike Compounds http://www.medworm.com/index.php?rid=3361859&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci100019p%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3361859 Fri, 12 Mar 2010 18:42:31 +0100 3361859 Ensemble Docking into Multiple Crystallographically Derived Protein Structures: An Evaluation Based on the Statistical Analysis of Enrichments http://www.medworm.com/index.php?rid=3358067&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900407c%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3358067 Fri, 12 Mar 2010 11:03:43 +0100 3358067 Chemical Hieroglyphs: Abstract Depiction of Complex Void Space Topology of Nanoporous Materials http://www.medworm.com/index.php?rid=3353511&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900451v%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3353511 Thu, 11 Mar 2010 11:03:58 +0100 3353511 SIML: A Fast SIMD Algorithm for Calculating LINGO Chemical Similarities on GPUs and CPUs http://www.medworm.com/index.php?rid=3353512&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci100011z%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3353512 Wed, 10 Mar 2010 17:30:04 +0100 3353512 Evaluation of Quantitative Structure−Activity Relationship Modeling Strategies: Local and Global Models http://www.medworm.com/index.php?rid=3353513&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900471e%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3353513 Wed, 10 Mar 2010 13:03:46 +0100 3353513 Secondary Structure Characterization Based on Amino Acid Composition and Availability in Proteins http://www.medworm.com/index.php?rid=3349550&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900452z%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3349550 Tue, 09 Mar 2010 15:41:48 +0100 3349550 Protein Pockets: Inventory, Shape, and Comparison http://www.medworm.com/index.php?rid=3337619&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900397t%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3337619 Sat, 06 Mar 2010 11:04:25 +0100 3337619 Quantum Mechanical Pairwise Decomposition Analysis of Protein Kinase B Inhibitors: Validating a New Tool for Guiding Drug Design http://www.medworm.com/index.php?rid=3337620&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci9003333%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3337620 Fri, 05 Mar 2010 12:31:42 +0100 3337620 Molecular Dynamics and DFT Study on HIV-1 Nucleocapsid Protein-7 in Complex with Viral Genome http://www.medworm.com/index.php?rid=3334377&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci100070m%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3334377 Fri, 05 Mar 2010 11:04:53 +0100 3334377 High-Throughput All-Atom Molecular Dynamics Simulations Using Distributed Computing http://www.medworm.com/index.php?rid=3330582&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900455r%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3330582 Wed, 03 Mar 2010 20:14:29 +0100 3330582 Receptor- and Ligand-Based Study on Novel 2,2′-Bithienyl Derivatives as Non-Peptidic AANAT Inhibitors http://www.medworm.com/index.php?rid=3321515&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci9004805%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3321515 Tue, 02 Mar 2010 17:18:47 +0100 3321515 Virtual Screening Discovery of New Acetylcholinesterase Inhibitors Issued from CERMN Chemical Library http://www.medworm.com/index.php?rid=3321516&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900491t%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3321516 Tue, 02 Mar 2010 17:17:46 +0100 3321516 Construction of Functional Group Reactivity Database under Various Reaction Conditions Automatically Extracted from Reaction Database in a Synthesis Design System http://www.medworm.com/index.php?rid=3317818&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci9004332%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3317818 Mon, 01 Mar 2010 12:27:51 +0100 3317818 Homology Modeling and Docking Evaluation of Aminergic G Protein-Coupled Receptors http://www.medworm.com/index.php?rid=3317819&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900444q%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3317819 Mon, 01 Mar 2010 12:26:15 +0100 3317819 Structure-Based Design of Peptides against G3BP with Cytotoxicity on Tumor Cells http://www.medworm.com/index.php?rid=3301294&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900404p%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3301294 Wed, 24 Feb 2010 14:03:19 +0100 3301294 Inhibitors of PIM-1 Kinase: A Computational Analysis of the Binding Free Energies of a Range of Imidazo [1,2-b] Pyridazines http://www.medworm.com/index.php?rid=3297652&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci9003514%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3297652 Tue, 23 Feb 2010 12:37:58 +0100 3297652 Predicting Oral Druglikeness by Iterative Stochastic Elimination http://www.medworm.com/index.php?rid=3290252&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci9004354%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3290252 Fri, 19 Feb 2010 17:46:38 +0100 3290252 A Computational Approach to the Study of the Binding Mode of Dual ACE/NEP Inhibitors http://www.medworm.com/index.php?rid=3286957&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci9005047%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3286957 Fri, 19 Feb 2010 15:36:33 +0100 3286957 Ligand−Protein Cross-Docking with Water Molecules http://www.medworm.com/index.php?rid=3279246&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900345h%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3279246 Wed, 17 Feb 2010 11:51:28 +0100 3279246 Force Field Optimization using Dynamics and Ensemble Averaged Data: Vibrational Spectra and Relaxation in Bound MbCO http://www.medworm.com/index.php?rid=3261987&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci9004404%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3261987 Wed, 10 Feb 2010 18:27:36 +0100 3261987 Toward the Comprehensive Systematic Enumeration and Synthesis of Novel Kinase Inhibitors Based on a 4-Anilinoquinazoline Binding Mode http://www.medworm.com/index.php?rid=3253748&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci9004767%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3253748 Tue, 09 Feb 2010 11:17:19 +0100 3253748 Computationally Efficient Algorithm to Identify Matched Molecular Pairs (MMPs) in Large Data Sets http://www.medworm.com/index.php?rid=3227033&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900450m%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3227033 Mon, 01 Feb 2010 13:08:59 +0100 3227033 The Ensemble Bridge Algorithm: A New Modeling Tool for Drug Discovery Problems http://www.medworm.com/index.php?rid=3227034&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci9003392%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3227034 Mon, 01 Feb 2010 13:06:51 +0100 3227034 Graph-Mining Algorithm for the Evaluation of Bond Formability http://www.medworm.com/index.php?rid=3222581&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci9003909%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3222581 Fri, 29 Jan 2010 18:02:21 +0100 3222581 Pharmacophore Screening of the Protein Data Bank for Specific Binding Site Chemistry http://www.medworm.com/index.php?rid=3219597&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900427b%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3219597 Fri, 29 Jan 2010 15:26:22 +0100 3219597 A Surface-Integral Model for Log POW http://www.medworm.com/index.php?rid=3215580&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900431f%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3215580 Thu, 28 Jan 2010 14:28:48 +0100 3215580 Computational Estimation of Lanthanoid−Water Bond Lengths by Semiempirical Methods http://www.medworm.com/index.php?rid=3215581&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci9003442%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3215581 Thu, 28 Jan 2010 12:55:35 +0100 3215581 A Novel Structure-Based Multimode QSAR Method Affords Predictive Models for Phosphodiesterase Inhibitors http://www.medworm.com/index.php?rid=3196951&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900283j%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3196951 Fri, 22 Jan 2010 14:08:44 +0100 3196951 Binding Affinity Prediction with Property-Encoded Shape Distribution Signatures http://www.medworm.com/index.php?rid=3196952&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci9004139%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3196952 Fri, 22 Jan 2010 13:09:03 +0100 3196952 Structure-Based Rational Screening of Novel Hit Compounds with Structural Diversity for Cytochrome P450 Sterol 14α-Demethylase from Penicillium digitatum http://www.medworm.com/index.php?rid=3192804&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900425t%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3192804 Wed, 20 Jan 2010 19:55:43 +0100 3192804 Book Review of Molecular Descriptors for Chemoinformatics—Second, Revised and Enlarged Edition (Volume I: Alphabetical Listing; Volume II: Appendices, Bibliography) http://www.medworm.com/index.php?rid=3192805&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900493b%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3192805 Wed, 20 Jan 2010 19:50:41 +0100 3192805 Inclusion of Solvation and Entropy in the Knowledge-Based Scoring Function for Protein−Ligand Interactions http://www.medworm.com/index.php?rid=3192806&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci9002987%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3192806 Wed, 20 Jan 2010 19:48:27 +0100 3192806 SPECTRa-T: Machine-Based Data Extraction and Semantic Searching of Chemistry e-Theses http://www.medworm.com/index.php?rid=3192807&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci9003688%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3192807 Wed, 20 Jan 2010 19:27:49 +0100 3192807 Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation http://www.medworm.com/index.php?rid=3192808&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900419k%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3192808 Wed, 20 Jan 2010 19:27:05 +0100 3192808 Insolubility Classification with Accurate Prediction Probabilities Using a MetaClassifier http://www.medworm.com/index.php?rid=3188348&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900377e%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3188348 Wed, 20 Jan 2010 14:22:30 +0100 3188348 An in Silico Method for Predicting Ames Activities of Primary Aromatic Amines by Calculating the Stabilities of Nitrenium Ions http://www.medworm.com/index.php?rid=3174986&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900378x%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3174986 Fri, 15 Jan 2010 13:52:25 +0100 3174986 Prediction of Partial Molar Volumes of Amino Acids and Small Peptides: Counting Atoms versus Topological Indices http://www.medworm.com/index.php?rid=3155580&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900318c%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3155580 Fri, 08 Jan 2010 16:29:19 +0100 3155580 Alignment-Free Ultra-High-Throughput Comparison of Druggable Protein−Ligand Binding Sites http://www.medworm.com/index.php?rid=3155581&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900349y%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3155581 Fri, 08 Jan 2010 13:45:09 +0100 3155581 Novel Application of 2D and 3D-Similarity Searches To Identify Substrates among Cytochrome P450 2C9, 2D6, and 3A4 http://www.medworm.com/index.php?rid=3152599&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900074t%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3152599 Thu, 07 Jan 2010 19:51:54 +0100 3152599 SARANEA: A Freely Available Program To Mine Structure−Activity and Structure−Selectivity Relationship Information in Compound Data Sets http://www.medworm.com/index.php?rid=3148430&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900416a%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). 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(Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3126201 Tue, 29 Dec 2009 12:42:16 +0100 3126201 2D Depiction of Fragment Hierarchies http://www.medworm.com/index.php?rid=3126202&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900350h%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). 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(Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3103983 Fri, 18 Dec 2009 14:27:23 +0100 3103983 LoFT: Similarity-Driven Multiobjective Focused Library Design http://www.medworm.com/index.php?rid=3103984&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900287p%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). 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(Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3047475 Wed, 02 Dec 2009 12:47:15 +0100 3047475 Docking of Hydroxamic Acids into HDAC1 and HDAC8: A Rationalization of Activity Trends and Selectivities http://www.medworm.com/index.php?rid=3039091&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900288e%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3039091 Mon, 30 Nov 2009 14:52:25 +0100 3039091 ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 4. 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Solubility Estimations As Case Study http://www.medworm.com/index.php?rid=3003003&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900308u%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=3003003 Tue, 17 Nov 2009 18:28:02 +0100 3003003 Conformational Sampling with Stochastic Proximity Embedding and Self-Organizing Superimposition: Establishing Reasonable Parameters for Their Practical Use http://www.medworm.com/index.php?rid=3003004&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci9001926%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). 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(Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=2976641 Mon, 09 Nov 2009 19:27:44 +0100 2976641 Role of Water in Molecular Docking Simulations of Cytochrome P450 2D6 http://www.medworm.com/index.php?rid=2976642&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900293e%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). 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(Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=2966384 Thu, 05 Nov 2009 14:51:00 +0100 2966384 Comparison of Multilabel and Single-Label Classification Applied to the Prediction of the Isoform Specificity of Cytochrome P450 Substrates http://www.medworm.com/index.php?rid=2953768&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900299a%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). 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Force-Field-Based Prediction of Binding Affinities of Ligands to Proteins http://www.medworm.com/index.php?rid=2946325&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900251k%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=2946325 Fri, 30 Oct 2009 16:10:49 +0100 2946325 A Method for Automated Molecular Optimization Applied to Ames Mutagenicity Data http://www.medworm.com/index.php?rid=2946326&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900221r%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=2946326 Fri, 30 Oct 2009 16:10:46 +0100 2946326 Finding Key Members in Compound Libraries by Analyzing Networks of Molecules Assembled by Structural Similarity http://www.medworm.com/index.php?rid=2946327&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci9001102%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=2946327 Fri, 30 Oct 2009 13:42:22 +0100 2946327 Role of Halogen Bonds in Thyroid Hormone Receptor Selectivity: Pharmacophore-Based 3D-QSSR Studies http://www.medworm.com/index.php?rid=2937956&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900316e%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=2937956 Wed, 28 Oct 2009 20:00:34 +0100 2937956 Mining Statistically Significant Molecular Substructures for Efficient Molecular Classification http://www.medworm.com/index.php?rid=2937957&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900035z%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). 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(Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=2893662 Thu, 15 Oct 2009 08:54:58 +0100 2893662 Interpretation of Nonlinear QSAR Models Applied to Ames Mutagenicity Data http://www.medworm.com/index.php?rid=2889709&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci9002206%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). 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(Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=2854722 Thu, 01 Oct 2009 17:15:49 +0100 2854722 Enhanced HTS Hit Selection via a Local Hit Rate Analysis http://www.medworm.com/index.php?rid=2854723&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900113d%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). 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(Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=2833889 Fri, 25 Sep 2009 18:58:01 +0100 2833889 Computational Study of Dispersion and Extent of Mutated and Duplicated Sequences of the H5N1 Influenza Neuraminidase over the Period 1997−2008 http://www.medworm.com/index.php?rid=2831309&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci9001662%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). 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(Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=2823287 Wed, 23 Sep 2009 14:47:05 +0100 2823287 Predictions of Binding for Dopamine D2 Receptor Antagonists by the SIE Method http://www.medworm.com/index.php?rid=2814052&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci9002238%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). 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(Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=2806800 Fri, 18 Sep 2009 12:17:46 +0100 2806800 Novel Method for Generating Structure-Based Pharmacophores Using Energetic Analysis http://www.medworm.com/index.php?rid=2803244&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900212v%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=2803244 Thu, 17 Sep 2009 15:19:22 +0100 2803244 Similarity of Protein-RNA Interfaces Based on Motif Analysis http://www.medworm.com/index.php?rid=2765141&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900154a%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=2765141 Fri, 04 Sep 2009 17:32:37 +0100 2765141 Suitability of GRIND-Based Principal Properties for the Description of Molecular Similarity and Ligand-Based Virtual Screening http://www.medworm.com/index.php?rid=2765142&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900228x%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). 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(Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=2740755 Thu, 27 Aug 2009 18:10:54 +0100 2740755 PubChem as a Source of Polypharmacology http://www.medworm.com/index.php?rid=2737129&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci9001876%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). 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(Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=2711541 Tue, 18 Aug 2009 16:34:02 +0100 2711541 LigMatch: A Multiple Structure-Based Ligand Matching Method for 3D Virtual Screening http://www.medworm.com/index.php?rid=2708312&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900204y%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). 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(Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=2687979 Mon, 10 Aug 2009 13:36:03 +0100 2687979 Docking Studies on DNA-Ligand Interactions: Building and Application of a Protocol To Identify the Binding Mode http://www.medworm.com/index.php?rid=2673812&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci9001537%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=2673812 Thu, 06 Aug 2009 11:28:34 +0100 2673812 Testing Assumptions and Hypotheses for Rescoring Success in Protein−Ligand Docking http://www.medworm.com/index.php?rid=2660173&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900164f%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=2660173 Sat, 01 Aug 2009 09:16:20 +0100 2660173 Flexible Alignment of Small Molecules Using the Penalty Method http://www.medworm.com/index.php?rid=2660174&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci8004463%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=2660174 Fri, 31 Jul 2009 13:00:27 +0100 2660174 New Variable Selection Method Using Interval Segmentation Purity with Application to Blockwise Kernel Transform Support Vector Machine Classification of High-Dimensional Microarray Data http://www.medworm.com/index.php?rid=2660175&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900032q%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). 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(Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=2625172 Tue, 21 Jul 2009 16:25:51 +0100 2625172 GARD: A Generally Applicable Replacement for RMSD http://www.medworm.com/index.php?rid=2620429&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci9001074%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=2620429 Mon, 20 Jul 2009 16:53:04 +0100 2620429 Fragment-Based Computation of Binding Free Energies by Systematic Sampling http://www.medworm.com/index.php?rid=2613370&cid=s_30091_59_f&fid=30091&url=http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fci900132r%3Fai%3D556%26af%3DR Journal of Chemical Information and Modeling, Volume 0, Issue 0, Articles ASAP (As Soon As Publishable). (Source: Journal of Chemical Information and Modeling) Journal of Chemical Information and Modeling journals http://www.medworm.com/rss/comments.php?id=2613370 Fri, 17 Jul 2009 13:15:24 +0100 2613370