1) Secondary Structure Characterization Based on Amino Acid Composition and Availability in Proteins (Journal of Chemical Information and Modeling) Tuesday March 9th 2010 2) Protein Pockets: Inventory, Shape, and Comparison (Journal of Chemical Information and Modeling) Saturday March 6th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 3) Quantum Mechanical Pairwise Decomposition Analysis of Protein Kinase B Inhibitors: Validating a New Tool for Guiding Drug Design (Journal of Chemical Information and Modeling) Saturday March 6th 2010 4) Molecular Dynamics and DFT Study on HIV-1 Nucleocapsid Protein-7 in Complex with Viral Genome (Journal of Chemical Information and Modeling) Friday March 5th 2010 5) High-Throughput All-Atom Molecular Dynamics Simulations Using Distributed Computing (Journal of Chemical Information and Modeling) Wednesday March 3rd 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 6) Receptor- and Ligand-Based Study on Novel 2,2′-Bithienyl Derivatives as Non-Peptidic AANAT Inhibitors (Journal of Chemical Information and Modeling) Tuesday March 2nd 2010 7) Virtual Screening Discovery of New Acetylcholinesterase Inhibitors Issued from CERMN Chemical Library (Journal of Chemical Information and Modeling) Tuesday March 2nd 2010 8) Construction of Functional Group Reactivity Database under Various Reaction Conditions Automatically Extracted from Reaction Database in a Synthesis Design System (Journal of Chemical Information and Modeling) Monday March 1st 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 9) Homology Modeling and Docking Evaluation of Aminergic G Protein-Coupled Receptors (Journal of Chemical Information and Modeling) Monday March 1st 2010 10) Structure-Based Design of Peptides against G3BP with Cytotoxicity on Tumor Cells (Journal of Chemical Information and Modeling) Wednesday February 24th 2010 11) Inhibitors of PIM-1 Kinase: A Computational Analysis of the Binding Free Energies of a Range of Imidazo [1,2-b] Pyridazines (Journal of Chemical Information and Modeling) Tuesday February 23rd 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 12) Predicting Oral Druglikeness by Iterative Stochastic Elimination (Journal of Chemical Information and Modeling) Friday February 19th 2010 13) A Computational Approach to the Study of the Binding Mode of Dual ACE/NEP Inhibitors (Journal of Chemical Information and Modeling) Friday February 19th 2010 14) Ligand−Protein Cross-Docking with Water Molecules (Journal of Chemical Information and Modeling) Wednesday February 17th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 15) Force Field Optimization using Dynamics and Ensemble Averaged Data: Vibrational Spectra and Relaxation in Bound MbCO (Journal of Chemical Information and Modeling) Wednesday February 10th 2010 16) Toward the Comprehensive Systematic Enumeration and Synthesis of Novel Kinase Inhibitors Based on a 4-Anilinoquinazoline Binding Mode (Journal of Chemical Information and Modeling) Tuesday February 9th 2010 17) Computationally Efficient Algorithm to Identify Matched Molecular Pairs (MMPs) in Large Data Sets (Journal of Chemical Information and Modeling) Monday February 1st 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 18) The Ensemble Bridge Algorithm: A New Modeling Tool for Drug Discovery Problems (Journal of Chemical Information and Modeling) Monday February 1st 2010 19) Graph-Mining Algorithm for the Evaluation of Bond Formability (Journal of Chemical Information and Modeling) Friday January 29th 2010 20) Pharmacophore Screening of the Protein Data Bank for Specific Binding Site Chemistry (Journal of Chemical Information and Modeling) Friday January 29th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 2 Up Votes 21) A Surface-Integral Model for Log POW (Journal of Chemical Information and Modeling) Thursday January 28th 2010 22) Computational Estimation of Lanthanoid−Water Bond Lengths by Semiempirical Methods (Journal of Chemical Information and Modeling) Thursday January 28th 2010 23) A Novel Structure-Based Multimode QSAR Method Affords Predictive Models for Phosphodiesterase Inhibitors (Journal of Chemical Information and Modeling) Friday January 22nd 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 24) Binding Affinity Prediction with Property-Encoded Shape Distribution Signatures (Journal of Chemical Information and Modeling) Friday January 22nd 2010 25) Structure-Based Rational Screening of Novel Hit Compounds with Structural Diversity for Cytochrome P450 Sterol 14α-Demethylase from Penicillium digitatum (Journal of Chemical Information and Modeling) Wednesday January 20th 2010 26) Book Review of Molecular Descriptors for Chemoinformatics—Second, Revised and Enlarged Edition (Volume I: Alphabetical Listing Volume II: Appendices, Bibliography) (Journal of Chemical Information and Modeling) Wednesday January 20th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 27) Inclusion of Solvation and Entropy in the Knowledge-Based Scoring Function for Protein−Ligand Interactions (Journal of Chemical Information and Modeling) Wednesday January 20th 2010 28) SPECTRa-T: Machine-Based Data Extraction and Semantic Searching of Chemistry e-Theses (Journal of Chemical Information and Modeling) Wednesday January 20th 2010 29) Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation (Journal of Chemical Information and Modeling) Wednesday January 20th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 30) Insolubility Classification with Accurate Prediction Probabilities Using a MetaClassifier (Journal of Chemical Information and Modeling) Wednesday January 20th 2010 31) An in Silico Method for Predicting Ames Activities of Primary Aromatic Amines by Calculating the Stabilities of Nitrenium Ions (Journal of Chemical Information and Modeling) Friday January 15th 2010 32) Prediction of Partial Molar Volumes of Amino Acids and Small Peptides: Counting Atoms versus Topological Indices (Journal of Chemical Information and Modeling) Friday January 8th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 33) Alignment-Free Ultra-High-Throughput Comparison of Druggable Protein−Ligand Binding Sites (Journal of Chemical Information and Modeling) Friday January 8th 2010 34) Novel Application of 2D and 3D-Similarity Searches To Identify Substrates among Cytochrome P450 2C9, 2D6, and 3A4 (Journal of Chemical Information and Modeling) Thursday January 7th 2010 35) SARANEA: A Freely Available Program To Mine Structure−Activity and Structure−Selectivity Relationship Information in Compound Data Sets (Journal of Chemical Information and Modeling) Thursday January 7th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 36) A Novel Approach Using Hierarchical Clustering To Select Industrial Chemicals for Environmental Impact Assessment (Journal of Chemical Information and Modeling) Wednesday January 6th 2010 37) Prediction of the Basicities of Pyridines in the Gas Phase and in Aqueous Solution (Journal of Chemical Information and Modeling) Tuesday January 5th 2010 38) Chemical−Text Hybrid Search Engines (Journal of Chemical Information and Modeling) Monday January 4th 2010 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 39) Combining Machine Learning and Pharmacophore-Based Interaction Fingerprint for in Silico Screening (Journal of Chemical Information and Modeling) Tuesday December 29th 2009 40) 2D Depiction of Fragment Hierarchies (Journal of Chemical Information and Modeling) Tuesday December 29th 2009 41) Atom-Centered Interacting Fragments and Similarity Search Applications (Journal of Chemical Information and Modeling) Wednesday December 23rd 2009 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 42) Bibliometric Analysis of Chinese Research on Cyclization, MALDI-TOF, and Antibiotics (Journal of Chemical Information and Modeling) Wednesday December 23rd 2009 43) Computational Study of the Interactions between Guanine Derivatives and Cyclin-Dependent Kinase 2 (CDK2) by CoMFA and QM/MM (Journal of Chemical Information and Modeling) Wednesday December 23rd 2009 44) Drug and Drug Candidate Building Block Analysis (Journal of Chemical Information and Modeling) Friday December 18th 2009 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 45) LoFT: Similarity-Driven Multiobjective Focused Library Design (Journal of Chemical Information and Modeling) Friday December 18th 2009 46) Recipes for the Selection of Experimental Protein Conformations for Virtual Screening (Journal of Chemical Information and Modeling) Friday December 11th 2009 47) Conformational Analyses and MO Studies of f152A1 and Its Analogues as Potent Protein Kinase Inhibitors (Journal of Chemical Information and Modeling) Wednesday December 9th 2009 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 48) Local Indices for Similarity Analysis (LISA)—A 3D-QSAR Formalism Based on Local Molecular Similarity (Journal of Chemical Information and Modeling) Tuesday December 8th 2009 49) Discovery of Small Molecule Inhibitors of Protein−Protein Interactions Using Combined Ligand and Target Score Normalization (Journal of Chemical Information and Modeling) Tuesday December 8th 2009 50) Molecular Docking of Carbohydrate Ligands to Antibodies: Structural Validation against Crystal Structures (Journal of Chemical Information and Modeling) Tuesday December 8th 2009 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote 0 comments, related, 1 Up Vote View: prev | next

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