default search action
Google
Google Scholar
Semantic Scholar
Internet Archive Scholar
CiteSeerX
ORCIDJournal of Chemical Information and Modeling, Volume 47
Volume 47, Number 1, January 2007
- Qing-You Zhang, João Aires-de-Sousa
:
Random Forest Prediction of Mutagenicity from Empirical Physicochemical Descriptors. 1-8 - Dimitar Hristozov, Fernando B. Da Costa, Johann Gasteiger:
Sesquiterpene Lactones-Based Classification of the Family Asteraceae Using Neural Networks and k-Nearest Neighbors. 9-19 - Jerry Ray Dias:
Strain-Free Total Resonant Sextet Benzenoids and Their Antisextet Dualists and Retro-Leapfrogs. 20-24 - James L. Melville, Jenna F. Riley, Jonathan D. Hirst:
Similarity by Compression. 25-33 - Paolo Mazzatorta, Liên-Anh Tran, Benoît Schilter, Martin G. Grigorov:
Integration of Structure-Activity Relationship and Artificial Intelligence Systems To Improve in Silico Prediction of Ames Test Mutagenicity. 34-38 - Martin Vogt, Jeffrey W. Godden, Jürgen Bajorath:
Bayesian Interpretation of a Distance Function for Navigating High-Dimensional Descriptor Spaces. 39-46 - Ansgar Schuffenhauer, Peter Ertl, Silvio Roggo, Stefan Wetzel, Marcus A. Koch, Herbert Waldmann:
The Scaffold Tree - Visualization of the Scaffold Universe by Hierarchical Scaffold Classification. 47-58 - José Batista, Jürgen Bajorath:
Chemical Database Mining through Entropy-Based Molecular Similarity Assessment of Randomly Generated Structural Fragment Populations. 59-68 - Dimitris K. Agrafiotis, Deepak Bandyopadhyay, Michael Farnum:
Radial Clustergrams: Visualizing the Aggregate Properties of Hierarchical Clusters. 69-75
- Simone Sciabola, Iñaki Morao, Marcel J. de Groot:
Pharmacophoric Fingerprint Method (TOPP) for 3D-QSAR Modeling: Application to CYP2D6 Metabolic Stability. 76-84 - Cornel Catana, Pieter F. W. Stouten:
Novel, Customizable Scoring Functions, Parameterized Using N-PLS, for Structure-Based Drug Discovery. 85-91 - Tatjana Eitrich, Achim Kless, Claudia Druska, Wolfgang Meyer, Johannes Grotendorst:
Classification of Highly Unbalanced CYP450 Data of Drugs Using Cost Sensitive Machine Learning Techniques. 92-103 - Hiroshi Takeuchi:
Novel Method for Geometry Optimization of Molecular Clusters: Application to Benzene Clusters. 104-109 - Andrew C. Good, Mark A. Hermsmeier:
Measuring CAMD Technique Performance, 2. How "Druglike" Are Drugs? Implications of Random Test Set Selection Exemplified Using Druglikeness Classification Models. 110-114 - Christina Mintz, Michael Clark, William E. Acree Jr., Michael H. Abraham:
Enthalpy of Solvation Correlations for Gaseous Solutes Dissolved in Water and in 1-Octanol Based on the Abraham Model. 115-121
- Marwen Naïm, Sathesh Bhat, Kathryn N. Rankin, Sheldon Dennis, Shafinaz F. Chowdhury, Imran Siddiqi, Piotr Drabik, Traian Sulea, Christopher I. Bayly, Araz Jakalian, Enrico O. Purisima:
Solvated Interaction Energy (SIE) for Scoring Protein-Ligand Binding Affinities, 1. Exploring the Parameter Space. 122-133 - Cristian Obiol-Pardo, Jaime Rubio-Martinez:
Comparative Evaluation of MMPBSA and XSCORE To Compute Binding Free Energy in XIAP-Peptide Complexes. 134-142
- David W. Salt, Subhash Ajmani, Ray Crichton, David J. Livingstone:
An Improved Approximation to the Estimation of the Critical F Values in Best Subset Regression. 143-149 - David S. Palmer, Noel M. O'Boyle, Robert C. Glen, John B. O. Mitchell:
Random Forest Models To Predict Aqueous Solubility. 150-158 - Hua Yuan, Yongyan Wang, Yiyu Cheng:
Local and Global Quantitative Structure-Activity Relationship Modeling and Prediction for the Baseline Toxicity. 159-169 - Yuan H. Zhao, Michael H. Abraham, Adam Ibrahim, Paul V. Fish, Susan Cole, Mark L. Lewis, Marcel J. de Groot, Derek P. Reynolds:
Predicting Penetration Across the Blood-Brain Barrier from Simple Descriptors and Fragmentation Schemes. 170-175 - Barna Bordás, Iván Bélai, Antal Lopata, Z. Szántó:
Interpretation of Scoring Functions Using 3D Molecular Fields. Mapping the Diacyl-Hydrazine-Binding Pocket of an Insect Ecdysone Receptor. 176-185 - Michael C. Hutter:
Separating Drugs from Nondrugs: A Statistical Approach Using Atom Pair Distributions. 186-194 - Gilles Marcou, Didier Rognan:
Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints. 195-207 - Tingjun Hou, Junmei Wang, Wei Zhang, Xiaojie Xu:
ADME Evaluation in Drug Discovery, 7. Prediction of Oral Absorption by Correlation and Classification. 208-218 - Craig L. Bruce, James L. Melville, Stephen D. Pickett, Jonathan D. Hirst:
Contemporary QSAR Classifiers Compared. 219-227 - Karin Wichmann, Michael Diedenhofen, Andreas Klamt:
Prediction of Blood-Βrain Partitioning and Human Serum Albumin Binding Based on COSMO-RS σ-Moments. 228-233
- Irini A. Doytchinova, Darren R. Flower:
Predicting Class I Major Histocompatibility Complex (MHC) Binders Using Multivariate Statistics: Comparison of Discriminant Analysis and Multiple Linear Regression. 234-238 - Claes R. Andersson, Mårten Fryknäs, Linda Rickardson, Rolf Larsson, Anders Isaksson, Mats G. Gustafsson:
In Vitro Drug Sensitivity-Gene Expression Correlations Involve a Tissue of Origin Dependency. 239-248
- Anselm H. C. Horn:
Introduction to Programming with Fortran: With Coverage of Fortran 90, 95, 2003 and 77. By Ian Chivers and Jane Sleightholme. Springer: London, U.K., 2005. XX+592 pp and CD-ROM. ISBN 1-84628-053-5. Softcover. U.S. $69.95, Euro 53.45. 249-250 - Stephen R. Heller:
Adobe After Effects 7.0 - Studio Techniques By Mark Christiansen. Adobe (Peachpit) Press: Berkeley, CA, 2006, 576 pp and DVD. ISBN 0-321-38552-7. Softcover. U.S. $54.99. 250 - Stephen R. Heller:
Adobe Encore DVD 2.0 - Classroom in a Book By the Adobe Creative Team. Adobe (Peachpit) Press: Berkeley, CA, 2006, 248 pp and DVD. ISBN 0-321-26795-8. Softcover. U.S. $45.00. 250 - Stephen R. Heller:
Final Cut Express HD: Digital Video Editing for Everyone (Apple Pro Training) By Diana Weynand. Adobe (Peachpit) Press: Berkeley, CA, 2006, 512 pp and DVD. ISBN 0-321-33533-3. Softcover. U.S. $49.99. 250 - Stephen R. Heller:
Adobe Premier Pro 2.0 - Studio Techniques By Jacob Rosenberg. Adobe (Peachpit) Press: Berkeley, CA, 2006, 624 pp and DVD. ISBN 0-321-38547-0. Softcover. U.S. $54.99. 250
Volume 47, Number 2, March 2007
- Thomas M. Ehrman, David J. Barlow, Peter J. Hylands:
Phytochemical Databases of Chinese Herbal Constituents and Bioactive Plant Compounds with Known Target Specificities. 254-263 - Thomas M. Ehrman, David J. Barlow, Peter J. Hylands:
Virtual Screening of Chinese Herbs with Random Forest. 264-278 - Massimo Baroni, Gabriele Cruciani, Simone Sciabola, Francesca Perruccio, Jonathan S. Mason:
A Common Reference Framework for Analyzing/Comparing Proteins and Ligands. Fingerprints for Ligands And Proteins (FLAP): Theory and Application. 279-294 - Ewgenij Proschak, Jörg K. Wegner, Andreas Schüller, Gisbert Schneider, Uli Fechner:
Molecular Query Language (MQL)A Context-Free Grammar for Substructure Matching. 295-301 - S. Joshua Swamidass, Pierre Baldi:
Bounds and Algorithms for Fast Exact Searches of Chemical Fingerprints in Linear and Sublinear Time. 302-317 - Harald Mauser, Martin Stahl:
Chemical Fragment Spaces for de novo Design. 318-324 - Ansgar Schuffenhauer, Nathan Brown, Peter Ertl, Jeremy L. Jenkins, Paul Selzer, Jacques Hamon:
Clustering and Rule-Based Classifications of Chemical Structures Evaluated in the Biological Activity Space. 325-336 - Martin Vogt, Jürgen Bajorath:
Introduction of an Information-Theoretic Method to Predict Recovery Rates of Active Compounds for Bayesian in Silico Screening: Theory and Screening Trials. 337-341 - Tobias Fink, Jean-Louis Reymond:
Virtual Exploration of the Chemical Universe up to 11 Atoms of C, N, O, F: Assembly of 26.4 Million Structures (110.9 Million Stereoisomers) and Analysis for New Ring Systems, Stereochemistry, Physicochemical Properties, Compound Classes, and Drug Discovery. 342-353 - Eleanor J. Gardiner, Valerie J. Gillet, Peter Willett, David A. Cosgrove:
Representing Clusters Using a Maximum Common Edge Substructure Algorithm Applied to Reduced Graphs and Molecular Graphs. 354-366 - Ingo Vogt, Jürgen Bajorath:
Analysis of a High-Throughput Screening Data Set Using Potency-Scaled Molecular Similarity Algorithms. 367-375 - Daniel J. Graham:
Information Content in Organic Molecules: Brownian Processing at Low Levels. 376-389
- Patrick C. Maaß, Tanja Schulz-Gasch, Martin Stahl, Matthias Rarey:
Recore: A Fast and Versatile Method for Scaffold Hopping Based on Small Molecule Crystal Structure Conformations. 390-399 - Shinji Soga, Hiroki Shirai, Masato Kobori, Noriaki Hirayama:
Use of Amino Acid Composition to Predict Ligand-Binding Sites. 400-406 - Anton Schwaighofer, Timon Schroeter, Sebastian Mika, Julian Laub, Antonius ter Laak, Detlev Sülzle, Ursula Ganzer, Nikolaus Heinrich, Klaus-Robert Müller:
Accurate Solubility Prediction with Error Bars for Electrolytes: A Machine Learning Approach. 407-424 - Wei Chen, Michael K. Gilson:
ConCept: de Novo Design of Synthetic Receptors for Targeted Ligands. 425-434 - Christopher R. Corbeil, Pablo Englebienne, Nicolas Moitessier:
Docking Ligands into Flexible and Solvated Macromolecules, 1. Development and Validation of FITTED 1.0. 435-449 - Stephen P. Jelfs, Peter Ertl, Paul Selzer:
Estimation of pKa for Druglike Compounds Using Semiempirical and Information-Based Descriptors. 450-459 - Tingjun Hou, Junmei Wang, Wei Zhang, Xiaojie Xu:
ADME Evaluation in Drug Discovery, 6. Can Oral Bioavailability in Humans Be Effectively Predicted by Simple Molecular Property-Based Rules? 460-463 - Ivan Baran, Radka Svobodová Vareková, Laavanya Parthasarathi, Simon Suchomel, Fergal P. Casey, Denis C. Shields:
Identification of Potential Small Molecule Peptidomimetics Similar to Motifs in Proteins. 464-474 - Subhendu Mukherjee, Shuchi Nagar, Sanchita Mullick, Arup Mukherjee, Achintya Saha:
Pharmacophore Mapping of Selective Binding Affinity of Estrogen Modulators through Classical and Space Modeling Approaches: Exploration of Bridged-Cyclic Compounds with Diarylethylene Linkage. 475-487 - Jean-François Truchon, Christopher I. Bayly:
Evaluating Virtual Screening Methods: Good and Bad Metrics for the "Early Recognition" Problem. 488-508 - Hongsuk Kang, Hwanho Choi, Hwangseo Park:
Prediction of Molecular Solvation Free Energy Based on the Optimization of Atomic Solvation Parameters with Genetic Algorithm. 509-514 - Tiziano Tuccinardi, Elisa Nuti, Gabriella Ortore, Claudiu T. Supuran, Armando Rossello, Adriano Martinelli:
Analysis of Human Carbonic Anhydrase II: Docking Reliability and Receptor-Based 3D-QSAR Study. 515-525 - Reiji Teramoto, Hiroaki Fukunishi:
Supervised Consensus Scoring for Docking and Virtual Screening. 526-534
- Terttu I. Hukka, Tuula T. Pakkanen:
Modeling the Interaction between Two- and Four-Ring Progestin Models and a Silicone-Based Polymer Model: A Density Functional Theory Study. 535-546 - Rafal Gieleciak, Jaroslaw Polanski:
Modeling Robust QSAR, 2. Iterative Variable Elimination Schemes for CoMSA: Application for Modeling Benzoic Acid pKa Values. 547-556 - M. Letizia Barreca, Laura De Luca, Nunzio Iraci, Angela Rao, Stefania Ferro, Giovanni Maga, Alba Chimirri:
Structure-Based Pharmacophore Identification of New Chemical Scaffolds as Non-Nucleoside Reverse Transcriptase Inhibitors. 557-562 - Theodora M. Steindl, Daniela Schuster, Christian Laggner, Karen Chuang, Rémy D. Hoffmann, Thierry Langer:
Parallel Screening and Activity Profiling with HIV Protease Inhibitor Pharmacophore Models. 563-571 - Andrea Bortolato, Stefano Moro:
In Silico Binding Free Energy Predictability by Using the Linear Interaction Energy (LIE) Method: Bromobenzimidazole CK2 Inhibitors as a Case Study. 572-582 - Scott Boyer, Catrin Hasselgren Arnby, Lars Carlsson, James Smith, Viktor Stein, Robert C. Glen:
Reaction Site Mapping of Xenobiotic Biotransformations. 583-590 - Jörn Marialke, Robert Körner, Simon Tietze, Joannis Apostolakis:
Graph-Based Molecular Alignment (GMA). 591-601 - Elodie Lescot, Jana Sopkova-de Oliveira Santos, Christophe Dubessy, Hassan Oulyadi, Aurélien Lesnard, Hubert Vaudry, Ronan Bureau, Sylvain Rault:
Definition of New Pharmacophores for Nonpeptide Antagonists of Human Urotensin-II. Comparison with the 3D-structure of Human Urotensin-II and URP. 602-612 - Jing Wei, Songqing Wang, Shaofen Gao, Xuedong Dai, Qingzhi Gao:
3D-Pharmacophore Models for Selective A2A and A2B Adenosine Receptor Antagonists. 613-625 - James L. Melville, Jonathan D. Hirst:
TMACC: Interpretable Correlation Descriptors for Quantitative Structure-Activity Relationships. 626-634 - Ajit P. Zambre, Ashok L. Ganure, Devanand Shinde, Vithal M. Kulkarni:
Perspective Assessment of COX-1 and COX-2 Selectivity of Nonsteroidal Anti-Inflammatory Drugs from Clinical Practice: Use of Genetic Function Approximation. 635-643 - Tiziano Tuccinardi, Fabrizio Manetti, Silvia Schenone, Adriano Martinelli, Maurizio Botta:
Construction and Validation of a RET TK Catalytic Domain by Homology Modeling. 644-655 - Uli Fechner, Gisbert Schneider:
Flux (2): Comparison of Molecular Mutation and Crossover Operators for Ligand-Based de Novo Design. 656-667
- Yipin Lu, Renxiao Wang, Chao-Yie Yang, Shaomeng Wang:
Analysis of Ligand-Bound Water Molecules in High-Resolution Crystal Structures of Protein-Ligand Complexes. 668-675 - Pamela L. Piotrowski, Bobby G. Sumpter, Heinrich V. Malling, John S. Wassom, Pinyi Lu, Robin A. Brothers, Gary A. Sega, Sheryl A. Martin, Morey Parang:
A Toxicity Evaluation and Predictive System Based on Neural Networks and Wavelets. 676-685
- Maciej Haranczyk, Maciej Gutowski:
Quantum Mechanical Energy-Based Screening of Combinatorially Generated Library of Tautomers. TauTGen: A Tautomer Generator Program. 686-694 - Krystian Eitner, Tomasz Gaweda, Marcin Hoffmann, Miroslawa Jura, Leszek Rychlewski, Jan Barciszewski:
eHiTS-to-VMD Interface Application. The Search for Tyrosine-tRNA Ligase Inhibitors. 695-702
- Robert E. Buntrock:
The ACS Style Guide, Third Edition: Effective Communication of Scientific Information Edited by Anne M. Coghill and Lorrin R. Garson. American Chemical Society and Oxford University Press: Washington, DC and Oxford, U.K, 2006. XIV + 430 pp. ISBN 0-8412-3999-1. Hardcover. $59.50. 703 - Robert E. Buntrock:
The Merck Index: An Encyclopedia of Chemicals, Drugs, and Biologicals, Fourteenth Edition Edited by Maryadele J. O'Neil, Patricia E. Heckelman, Cherie B. Koch, and Kristin J. Roman. Merck & Co., Inc.: Whitehouse Station, New Jersey, 2006. xiv + 1756 pp. + tables and indexes; includes CD and Internet access. ISBN 978-0-911910-00-1. Hardcover. U.S. $125.00. 703-704 - Stephen R. Heller:
Understanding Adobe Photoshop: Digital Imaging Concepts and Techniques By Richard M. Harrington. Adobe (Peachpit) Press: Berkeley, CA, 2006, 400 pages and DVD. ISBN 0-321-36898-3. Softcover. US$ 44.99. 704 - Stephen R. Heller:
Macromedia Dreamweaver 8: Training from the Source By Khristine Annwyn Page. Macromedia Press: Berkeley, CA, 2006, 608 pages and CD-ROM. ISBN 0-321-33626-7. Softcover. US$ 44.99. 704
Volume 47, Number 3, May 2007
- Jerry Ray Dias:
Mathematics of Periodic Tables for Benzenoid Hydrocarbons. 707-715 - Alexandru T. Balaban, Adrian Beteringhe, Titus Constantinescu, Petru A. Filip, Ovidiu Ivanciuc:
Four New Topological Indices Based on the Molecular Path Code. 716-731 - Dragan Marusic:
Hamilton Cycles and Paths in Fullerenes. 732-736 - Spela Zuperl, Primoz Pristovsek, Viktor Menart, Vladka Gaberc-Porekar, Marjana Novic:
Chemometric Approach in Quantification of Structural Identity/Similarity of Proteins in Biopharmaceuticals. 737-743 - Haruo Hosoya:
Important Mathematical Structures of the Topological Index Z for Tree Graphs. 744-750 - Emili Besalú, Jesús Vicente de Julián-Ortiz, Lionello Pogliani:
Trends and Plot Methods in MLR Studies. 751-760 - Guillermo Restrepo, Héber Mesa, Eugenio-José Llanos:
Three Dissimilarity Measures to Contrast Dendrograms. 761-770 - Ramanathan Natarajan, Subhash C. Basak, Terrence S. Neumann:
Novel Approach for the Numerical Characterization of Molecular Chirality. 771-775 - Ivan Gutman, Sonja Stankovic, Jelena Durdevic, Boris Furtula:
On the Cycle-Dependence of Topological Resonance Energy. 776-781 - Alan R. Katritzky, Liliana M. Pacureanu, Dimitar A. Dobchev, Mati Karelson:
QSPR Study of Critical Micelle Concentration of Anionic Surfactants Using Computational Molecular Descriptors. 782-793 - Ernesto Estrada, Adelio R. Matamala:
Generalized Topological Indices. Modeling Gas-Phase Rate Coefficients of Atmospheric Relevance. 794-804 - Adalbert Kerber, Reinhard Laue, Markus Meringer, Christoph Rücker:
Molecules in Silico: A Graph Description of Chemical Reactions. 805-817 - Aneta Jezierska, Jaroslaw J. Panek, Aleksander Filarowski:
Molecular Properties Investigation of a Substituted Aromatic Mannich Base: Dynamic and Static Models. 818-831 - Katja Balazic, Jernej Stare, Janez Mavri:
Infrared Spectrum of 4-Methoxypicolinic Acid N-Oxide: Computation of Asymmetric O-H Stretching Band. 832-839 - Jernej Stare:
First-Principle Calculation of Reduced Masses in Vibrational Analysis Using Generalized Internal Coordinates: Some Crucial Aspects and Examples. 840-850 - Todor Pavlov, Milen Todorov, Galina Stoyanova, Patricia Schmieder, Hristo T. Aladjov, Rossitsa Serafimova, Ovanes Mekenyan:
Conformational Coverage by a Genetic Algorithm: Saturation of Conformational Space. 851-863 - Mircea V. Diudea, Aniela E. Vizitiu, Dusanka Janezic:
Cluj and Related Polynomials Applied in Correlating Studies. 864-874 - Halina Szatylowicz, Tadeusz Marek Krygowski, Joanna E. Zachara-Horeglad:
Long-Distance Structural Consequences of H-Bonding. How H-Bonding Affects Aromaticity of the Ring in Variously Substituted Aniline/Anilinium/Anilide Complexes with Bases and Acids. 875-886 - Wolfgang Linert, István Lukovits:
Aromaticity of Carbon Nanotubes. 887-890 - Primoz Luksic, Tomaz Pisanski:
Growth in Catacondensed Benzenoid Graphs. 891-896 - Milan Randic, Harry W. Kroto, Damir Vukicevic:
Numerical Kekulé Structures of Fullerenes and Partitioning of π-Electrons to Pentagonal and Hexagonal Rings. 897-904 - Patrick W. Fowler, Mark Lillington:
Mellitic Trianhydride, C12O9: The Aromatic Oxide of Carbon. 905-908 - Danail Bonchev, Gregory A. Buck:
From Molecular to Biological Structure and Back. 909-917 - Zeljko Debeljak, Armin Skrbo, Ivona Jasprica, Ana Mornar, Vanda Plecko, Mihajlo Banjanac, Marica Medic-Saric:
QSAR Study of Antimicrobial Activity of Some 3-Nitrocoumarins and Related Compounds. 918-926 - Dragos Horvath, Fanny Bonachéra, Vitaly P. Solov'ev, Cédric Gaudin, Alexandre Varnek:
Stochastic versus Stepwise Strategies for Quantitative Structure-Activity Relationship GenerationHow Much Effort May the Mining for Successful QSAR Models Take? 927-939 - Janez Konc, Dusanka Janezic:
Protein-Protein Binding-Sites Prediction by Protein Surface Structure Conservation. 940-944 - Ashesh Nandy, Subhash C. Basak, Brian D. Gute:
Graphical Representation and Numerical Characterization of H5N1 Avian Flu Neuraminidase Gene Sequence. 945-951
- S. Joshua Swamidass, Pierre Baldi:
Mathematical Correction for Fingerprint Similarity Measures to Improve Chemical Retrieval. 952-964 - Chloé-Agathe Azencott, Alexandre Ksikes, S. Joshua Swamidass, Jonathan H. Chen, Liva Ralaivola, Pierre Baldi:
One- to Four-Dimensional Kernels for Virtual Screening and the Prediction of Physical, Chemical, and Biological Properties. 965-974 - Stephen E. Stein, Valeri I. Babushok, Robert L. Brown, Peter J. Linstrom:
Estimation of Kováts Retention Indices Using Group Contributions. 975-980 - Abhyuday Mandal, Kjell Johnson, C. F. Jeff Wu, Dirk Bornemeier:
Identifying Promising Compounds in Drug Discovery: Genetic Algorithms and Some New Statistical Techniques. 981-988 - Debojyoti Dutta, Rajarshi Guha, David J. Wild, Ting Chen:
Ensemble Feature Selection: Consistent Descriptor Subsets for Multiple QSAR Models. 989-997
- Ata Amini, Stephen H. Muggleton, Huma Lodhi, Michael J. E. Sternberg:
A Novel Logic-Based Approach for Quantitative Toxicology Prediction. 998-1006 - Nikolay P. Todorov, Ian L. Alberts, Iwan J. P. de Esch, Philip M. Dean:
QUASI: A Novel Method for Simultaneous Superposition of Multiple Flexible Ligands and Virtual Screening Using Partial Similarity. 1007-1020 - Andrzej Bil, Slawomir Berski, Zdzislaw Latajka:
On Three-Electron Bonds and Hydrogen Bonds in the Open-Shell Complexes [H2X2]+ for X = F, Cl, and Br†. 1021-1030 - Anthony D. Hill, Peter J. Reilly:
Puckering Coordinates of Monocyclic Rings by Triangular Decomposition. 1031-1035 - Antje Wolf, Marc Zimmermann, Martin Hofmann-Apitius:
Alternative to Consensus ScoringA New Approach Toward the Qualitative Combination of Docking Algorithms. 1036-1044 - Karen Schuchardt, Brett T. Didier, Todd Elsethagen, Lisong Sun, Vidhya Gurumoorthi, Jared Chase, Jun Li, Theresa L. Windus:
Basis Set Exchange: A Community Database for Computational Sciences. 1045-1052 - Mikhail E. Elyashberg, Kirill A. Blinov, Sergey G. Molodtsov, Antony J. Williams, Gary E. Martin:
Fuzzy Structure Generation: A New Efficient Tool for Computer-Aided Structure Elucidation (CASE). 1053-1066 - Dimitris K. Agrafiotis, Alan C. Gibbs, Fangqiang Zhu, Sergei Izrailev, Eric J. Martin:
Conformational Sampling of Bioactive Molecules: A Comparative Study. 1067-1086 - Pooja Sharma, Sandeep Chhabra, Nitin Rai, Nanda Ghoshal:
Exploration of Rate-Limiting Conformational State for 5-[(7-Chloro-4-quinolinyl)amino]-3-[(alkylamino)methyl][1, 1'-biphenyl]-2-ols and Nω-Oxides (Tebuquine Analogues) for Antimalarial Activity Using Molecular Shape Analysis and Molecular Field Analysis Studies. 1087-1096 - Olivier Sperandio, Olivier Andrieu, Maria A. Miteva, Minh-Quang Vo, Marc Souaille, François Delfaud, Bruno O. Villoutreix:
MED-SuMoLig: A New Ligand-Based Screening Tool for Efficient Scaffold Hopping. 1097-1110 - Alexandre Varnek, Natalia V. Kireeva, Igor V. Tetko, Igor I. Baskin, Vitaly P. Solov'ev:
Exhaustive QSPR Studies of a Large Diverse Set of Ionic Liquids: How Accurately Can We Predict Melting Points? 1111-1122 - Laura Sprunger, Michael Clark, William E. Acree Jr., Michael H. Abraham:
Characterization of Room-Temperature Ionic Liquids by the Abraham Model with Cation-Specific and Anion-Specific Equation Coefficients. 1123-1129 - Manisha Iyer, Tao Zheng, Anton J. Hopfinger, Yufeng J. Tseng:
QSAR Analyses of Skin Penetration Enhancers. 1130-1149
- Anton O. Chugunov, Valery N. Novoseletsky, Dmitry E. Nolde, Alexander S. Arseniev, Roman G. Efremov:
Method To Assess Packing Quality of Transmembrane α-Helices in Proteins, 1. Parametrization Using Structural Data. 1150-1162 - Anton O. Chugunov, Valery N. Novoseletsky, Dmitry E. Nolde, Alexander S. Arseniev, Roman G. Efremov:
Method To Assess Packing Quality of Transmembrane α-Helices in Proteins, 2. Validation by "Correct vs Misleading" Test. 1163-1170 - Timothy V. Pyrkov, Yuri A. Kosinsky, Alexander S. Arseniev, John P. Priestle, Edgar Jacoby, Roman G. Efremov:
Docking of ATP to Ca-ATPase: Considering Protein Domain Motions. 1171-1181
- Andrew Smellie:
General Purpose Interactive Physico-Chemical Property Exploration. 1182-1187 - Rameshwar U. Kadam, Divita Garg, Archana G. Chavan, Nilanjan Roy:
Evaluation of Pseudomonas aeruginosa Deacetylase LpxC Inhibitory Activity of Dual PDE4-TNFα Inhibitors: A Multiscreening Approach. 1188-1195 - Dennis J. Pelletier, Daniel K. Gehlhaar, Anne Tilloy-Ellul, Theodore O. Johnson, Nigel Greene:
Evaluation of a Published in Silico Model and Construction of a Novel Bayesian Model for Predicting Phospholipidosis Inducing Potential. 1196-1205 - X. Sunny Wang, G. A. Salloum, Hugh A. Chipman, William J. Welch, S. Stanley Young:
Exploration of Cluster Structure-Activity Relationship Analysis in Efficient High-Throughput Screening. 1206-1214 - Rameshwar U. Kadam, Amol V. Shivange, Nilanjan Roy:
Escherichia coli versus Pseudomonas aeruginosa Deacetylase LpxC Inhibitors Selectivity: Surface and Cavity-Depth-Based Analysis. 1215-1224 - Soo-Kyung Kim, Kenneth A. Jacobson:
Three-Dimensional Quantitative Structure-Activity Relationship of Nucleosides Acting at the A3 Adenosine Receptor: Analysis of Binding and Relative Efficacy. 1225-1233 - Britta Kjellander, Collen M. Masimirembwa, Ismael Zamora:
Exploration of Enzyme-Ligand Interactions in CYP2D6 & 3A4 Homology Models and Crystal Structures Using a Novel Computational Approach. 1234-1247 - David A. Evans, Thompson N. Doman, David A. Thorner, Michael J. Bodkin:
3D QSAR Methods: Phase and Catalyst Compared. 1248-1257 - Max W. Chang, William Lindstrom, Arthur J. Olson, Richard K. Belew:
Analysis of HIV Wild-Type and Mutant Structures via in Silico Docking against Diverse Ligand Libraries. 1258-1262
- Adam C. Marko, Kate A. Stafford, Troy Wymore:
Stochastic Pairwise Alignments and Scoring Methods for Comparative Protein Structure Modeling. 1263-1270
- Stefano Borini, Antonio Monari, Elda Rossi, Attila Tajti, Celestino Angeli, Gian Luigi Bendazzoli, Renzo Cimiraglia, Andrew P. J. Emerson, Stefano Evangelisti, Daniel Maynau, José Sánchez-Marín, Péter G. Szalay:
FORTRAN Interface for Code Interoperability in Quantum Chemistry: The Q5Cost Library. 1271-1277
Volume 47, Number 4, July 2007
- David Y. Haubertin, Pierre Bruneau:
A Database of Historically-Observed Chemical Replacements. 1294-1302 - Xiao Dong, Kevin E. Gilbert, Rajarshi Guha, Randy W. Heiland, Jungkee Kim, Marlon E. Pierce, Geoffrey Charles Fox, David J. Wild:
Web Service Infrastructure for Chemoinformatics. 1303-1307 - Rajarshi Guha, Debojyoti Dutta, David J. Wild, Ting Chen:
Counting Clusters Using R-NN Curves. 1308-1318 - Thomas J. Crisman, Christian N. Parker, Jeremy L. Jenkins, Josef Scheiber, Mathis Thoma, Zhao Bin Kang, Richard Kim, Andreas Bender, James H. Nettles, John W. Davies, Meir Glick:
Understanding False Positives in Reporter Gene Assays: in Silico Chemogenomics Approaches To Prioritize Cell-Based HTS Data. 1319-1327 - Akshay S. Raghavendra, Gerald M. Maggiora:
Molecular Basis SetsA General Similarity-Based Approach for Representing Chemical Spaces. 1328-1340 - J. Robert Fischer, Matthias Rarey:
SwiFT: An Index Structure for Reduced Graph Descriptors in Virtual Screening and Clustering. 1341-1353 - Anthony E. Klon, David J. Diller:
Library Fingerprints: A Novel Approach to the Screening of Virtual Libraries. 1354-1365 - Hanna Eckert, Jürgen Bajorath:
Exploring Peptide-likeness of Active Molecules Using 2D Fingerprint Methods. 1366-1378 - Yuan Zhao, Tiejun Cheng, Renxiao Wang:
Automatic Perception of Organic Molecules Based on Essential Structural Information. 1379-1385 - Yingyao Zhou, Bin Zhou, Kaisheng Chen, S. Frank Yan, Frederick J. King, Shumei Jiang, Elizabeth A. Winzeler:
Large-Scale Annotation of Small-Molecule Libraries Using Public Databases. 1386-1394 - Junmei Wang, George Krudy, Tingjun Hou, Wei Zhang, George Holland, Xiaojie Xu:
Development of Reliable Aqueous Solubility Models and Their Application in Druglike Analysis. 1395-1404 - José Batista, Jürgen Bajorath:
Mining of Randomly Generated Molecular Fragment Populations Uncovers Activity-Specific Fragment Hierarchies. 1405-1413 - Anders Wallqvist, Ruili Huang, David G. Covell:
Chemoinformatic Analysis of NCI Preclinical Tumor Data: Evaluating Compound Efficacy from Mouse Xenograft Data, NCI-60 Screening Data, and Compound Descriptors. 1414-1427 - Yulia V. Borodina, Evan Bolton, Fabien Fontaine, Stephen H. Bryant:
Assessment of Conformational Ensemble Sizes Necessary for Specific Resolutions of Coverage of Conformational Space. 1428-1437 - Li-Juan Tang, Yan-Ping Zhou, Jian-Hui Jiang, Hong-Yan Zou, Hai-Long Wu, Guo-Li Shen, Ru-Qin Yu:
Radial Basis Function Network-Based Transform for a Nonlinear Support Vector Machine as Optimized by a Particle Swarm Optimization Algorithm with Application to QSAR Studies. 1438-1445
- Pravin Kumar Gadakar, Samiron Phukan, Prasanna Dattatreya, V. N. Balaji:
Pose Prediction Accuracy in Docking Studies and Enrichment of Actives in the Active Site of GSK-3β. 1446-1459 - Mark Hewitt, Mark T. D. Cronin, Judith C. Madden, Philip H. Rowe, Clara Johnson, Anrdrea Obi, Steven J. Enoch:
Consensus QSAR Models: Do the Benefits Outweigh the Complexity? 1460-1468 - Andrzej Bak, Jaroslaw Polanski:
Modeling Robust QSAR 3: SOM-4D-QSAR with Iterative Variable Elimination IVE-PLS: Application to Steroid, Azo Dye, and Benzoic Acid Series. 1469-1480 - Stefano Forli, Maurizio Botta:
Lennard-Jones Potential and Dummy Atom Settings to Overcome the AUTODOCK Limitation in Treating Flexible Ring Systems. 1481-1492 - Scott P. Brown, Steven W. Muchmore:
Rapid Estimation of Relative Protein-Ligand Binding Affinities Using a High-Throughput Version of MM-PBSA. 1493-1503 - Georgia B. McGaughey, Robert P. Sheridan, Christopher I. Bayly, J. Christopher Culberson, Constantine Kreatsoulas, Stacey Lindsley, Vladimir N. Maiorov, Jean-François Truchon, Wendy D. Cornell:
Comparison of Topological, Shape, and Docking Methods in Virtual Screening. 1504-1519 - Zoran Markovic, Svetlana Markovic, Nedeljko Manojlovic, Jasmina Predojevic-Simovic:
Mechanism of the Kolbe-Schmitt Reaction. Structure of the Intermediate Potassium Phenoxide-CO2 Complex. 1520-1525 - S. Vadivelan, Barij N. Sinha, Sheeba Jem Irudayam, Sarma A. R. P. Jagarlapudi:
Virtual Screening Studies to Design Potent CDK2-Cyclin A Inhibitors. 1526-1535 - Cristina Tintori, Fabrizio Manetti, Nevena Veljkovic, Vladimir Perovic, Jo Vercammen, Sean Hayes, Silvio Massa, Myriam Witvrouw, Zeger Debyser, Veljko Veljkovic, Maurizio Botta:
Novel Virtual Screening Protocol Based on the Combined Use of Molecular Modeling and Electron-Ion Interaction Potential Techniques To Design HIV-1 Integrase Inhibitors. 1536-1544 - Lei Jia, Jinming Zou, Sung-Sau So, Hongmao Sun:
Automated Pharmacophore Query Optimization with Genetic AlgorithmsA Case Study Using the MC4R System. 1545-1552 - Gavin R. Lloyd, Richard G. Brereton, Rita Faria, John C. Duncan:
Learning Vector Quantization for Multiclass Classification: Application to Characterization of Plastics. 1553-1563
- Giorgio Carta, Andrew J. S. Knox, David G. Lloyd:
Unbiasing Scoring Functions: A New Normalization and Rescoring Strategy. 1564-1571 - Edward J. Bertaccini, James R. Trudell, Erik Lindahl:
Normal-Mode Analysis of the Glycine Alpha1 Receptor by Three Separate Methods. 1572-1579
- Gudrun M. Spitzer, Bernd Wellenzohn, Christian Laggner, Thierry Langer, Klaus R. Liedl:
DNA Minor Groove Pharmacophores Describing Sequence Specific Properties. 1580-1589 - Paul Czodrowski, Christoph A. Sotriffer, Gerhard Klebe:
Atypical Protonation States in the Active Site of HIV-1 Protease: A Computational Study. 1590-1598 - Zhiyong Zhou, Anthony K. Felts, Richard A. Friesner, Ronald M. Levy:
Comparative Performance of Several Flexible Docking Programs and Scoring Functions: Enrichment Studies for a Diverse Set of Pharmaceutically Relevant Targets. 1599-1608 - Kenji Onodera, Kazuhito Satou, Hiroshi Hirota:
Evaluations of Molecular Docking Programs for Virtual Screening. 1609-1618 - Fangqiang Zhu, Dimitris K. Agrafiotis:
Recursive Distance Partitioning Algorithm for Common Pharmacophore Identification. 1619-1625 - Jian-zhong Chen, Junmei Wang, Xiang-Qun Xie:
GPCR Structure-Based Virtual Screening Approach for CB2 Antagonist Search. 1626-1637 - Jianping Huang, Guangli Ma, Ishtiaq Muhammad, Yiyu Cheng:
Identifying P-Glycoprotein Substrates Using a Support Vector Machine Optimized by a Particle Swarm. 1638-1647 - Dmitry A. Konovalov, Danny Coomans, Eric Deconinck, Yvan Vander Heyden:
Benchmarking of QSAR Models for Blood-Brain Barrier Permeation. 1648-1656 - Simon Tietze, Joannis Apostolakis:
GlamDock: Development and Validation of a New Docking Tool on Several Thousand Protein-Ligand Complexes. 1657-1672 - C. David Andersson, Elin Thysell, Anton Lindström, Max Bylesjö, Florian Raubacher, Anna Linusson:
A Multivariate Approach to Investigate Docking Parameters' Effects on Docking Performance. 1673-1687 - Lothar Terfloth, Bruno Bienfait, Johann Gasteiger:
Ligand-Based Models for the Isoform Specificity of Cytochrome P450 3A4, 2D6, and 2C9 Substrates. 1688-1701
- Mina Oh, Takuji Yamada, Masahiro Hattori, Susumu Goto, Minoru Kanehisa:
Systematic Analysis of Enzyme-Catalyzed Reaction Patterns and Prediction of Microbial Biodegradation Pathways. 1702-1712
- Vladimir V. Diky, Chris Muzny, Eric W. Lemmon, Robert D. Chirico, Michael Frenkel:
ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept, 2. Equations of State on Demand and Dynamic Updates over the Web. 1713-1725
- Ernesto Estrada:
A Protein Folding Degree Measure and Its Dependence on Crystal Packing, Protein Size, Secondary Structure, and Domain Structural Class [J. Chem. Inf. Comput. Sci, 44, 1238-1250 (2004)]. 1726
Volume 47, Number 5, September 2007
- Mark L. Brewer:
Development of a Spectral Clustering Method for the Analysis of Molecular Data Sets. 1727-1733 - Shungo Koichi, Satoru Iwata, Takeaki Uno, Hiroyuki Koshino, Hiroko Satoh:
Algorithm for Advanced Canonical Coding of Planar Chemical Structures That Considers Stereochemical and Symmetric Information. 1734-1746 - Punnaivanam Sankar, Gnanasekaran Aghila:
Ontology Aided Modeling of Organic Reaction Mechanisms with Flexible and Fragment Based XML Markup Procedures. 1747-1762 - Irene Sciriha, Patrick W. Fowler:
Nonbonding Orbitals in Fullerenes: Nuts and Cores in Singular Polyhedral Graphs. 1763-1775 - Qingliang Li, Andreas Bender, Jianfeng Pei, Luhua Lai:
A Large Descriptor Set and a Probabilistic Kernel-Based Classifier Significantly Improve Druglikeness Classification. 1776-1786 - Lazaros Mavridis, Brian D. Hudson, David W. Ritchie:
Toward High Throughput 3D Virtual Screening Using Spherical Harmonic Surface Representations. 1787-1796 - Mathew Merkow, Robert Kirk DeLisle:
Improving the Performance of Self-Organizing Maps via Growing Representations. 1797-1807 - Laura Sprunger, William E. Acree Jr., Michael H. Abraham:
Linear Free Energy Relationship Correlation of the Distribution of Solutes between Water and Sodium Dodecyl Sulfate (SDS) Micelles and between Gas and SDS Micelles. 1808-1817
- Vinod Kasam, Marc Zimmermann, Astrid Maaß, Horst Schwichtenberg, Antje Wolf, Nicolas Jacq, Vincent Breton, Martin Hofmann-Apitius:
Design of New Plasmepsin Inhibitors: A Virtual High Throughput Screening Approach on the EGEE Grid. 1818-1828 - Andy Jennings, Mike Tennant:
Selection of Molecules Based on Shape and Electrostatic Similarity: Proof of Concept of "Electroforms". 1829-1838 - Santosh A. Khedkar, Alpeshkumar K. Malde, Evans C. Coutinho:
Design of Inhibitors of the MurF Enzyme of Streptococcus pneumoniae Using Docking, 3D-QSAR, and de Novo Design. 1839-1846 - Olga Obrezanova, Gábor Csányi, Joelle M. R. Gola, Matthew D. Segall:
Gaussian Processes: A Method for Automatic QSAR Modeling of ADME Properties. 1847-1857 - Reiji Teramoto, Hiroaki Fukunishi:
Supervised Scoring Models with Docked Ligand Conformations for Structure-Based Virtual Screening. 1858-1867 - Patrick Pfeffer, Holger Gohlke:
DrugScoreRNAKnowledge-Based Scoring Function To Predict RNA-Ligand Interactions. 1868-1876 - Bing Zhang, Vincent B. C. Tan, Kian Meng Lim, Tong Earn Tay:
Significance of Water Molecules in the Inhibition of Cylin-Dependent Kinase 2 and 5 Complexes. 1877-1885 - Obdulia Rabal, Rosalia Pascual, José I. Borrell, Jordi Teixidó:
Cell-Integral-Diversity Criterion: A Proposal for Minimizing Cluster Artifact in Cell-Based Selections. 1886-1896
- Wesley H. Brooks, Diane E. McCloskey, Kenyon G. Daniel, Steven E. Ealick, John A. Secrist III, William R. Waud, Anthony E. Pegg, Wayne C. Guida:
In Silico Chemical Library Screening and Experimental Validation of a Novel 9-Aminoacridine Based Lead-Inhibitor of Human S-Adenosylmethionine Decarboxylase. 1897-1905 - Wesley Asher, Samantha N. Hoskins, Leslie A. Slasor, Deanna H. Morris, Erika M. Cook, Debra L. Bautista:
Two Model System of the α1A-Adrenoceptor Docked with Selected Ligands. 1906-1912 - Magdalena Bacilieri, Flavia Varano, Francesca Deflorian, M. Marini, Daniela Catarzi, Vittoria Colotta, Guido Filacchioni, Alessandro Galli, Chiara Costagli, Chosei Kaseda, Stefano Moro:
Tandem 3D-QSARs Approach as a Valuable Tool To Predict Binding Affinity Data: Design of New Gly/NMDA Receptor Antagonists as a Key Study. 1913-1922
- Jiabo Li, Tedman Ehlers, Jon M. Sutter, Shikha Varma-O'Brien, Johannes Kirchmair:
CAESAR: A New Conformer Generation Algorithm Based on Recursive Buildup and Local Rotational Symmetry Consideration. 1923-1932 - Alex M. Clark, Paul Labute:
2D Depiction of Protein-Ligand Complexes. 1933-1944 - Manisha Iyer, Anton J. Hopfinger:
Treating Chemical Diversity in QSAR Analysis: Modeling Diverse HIV-1 Integrase Inhibitors Using 4D Fingerprints. 1945-1960 - Peter Willett, David J. Wilton, Basil Hartzoulakis, Raymond Tang, John Ford, David Madge:
Prediction of Ion Channel Activity Using Binary Kernel Discrimination. 1961-1966
- Ling Jin, Yingliang Wu:
Molecular Mechanism of the Sea Anemone Toxin ShK Recognizing the Kv1.3 Channel Explored by Docking and Molecular Dynamic Simulations. 1967-1972
- Desmond S. Lun, Laura D. Jennings, Ralf Koetter, Stuart Licht, Muriel Médard:
An Information-Based Computational Technique for Estimation of Chromatographic Peak Purity. 1973-1978 - Jean-Marc Nuzillard, Aline Banchet, Arnaud Haudrechy:
Application of the Quiral Program to the Challenge of Myoinositol Synthesis. 1979-1985 - Semen O. Yesylevskyy:
ProtSqueeze: Simple and Effective Automated Tool for Setting up Membrane Protein Simulations. 1986-1994
- Alexandru T. Balaban:
Graph Theoretical Matrices in Chemistry By Dušanka Janežič, Ante Miličević, Sonja Nikolić, and Nenad Trinajstić. Mathematical Chemistry Monographs MCM-3, Series Editor Ivan Gutman. Faculty of Science, University of Kragujevac: Kragujevac, Serbia, 2007. vi + 205 pp. ISBN 978-96-81829-72-1. Hardcover, U.S. $95.00. 1996 - Robert E. Buntrock:
Nontraditional Careers for Chemists: New Formulas in Chemistry By Lisa M. Balbes. Oxford University Press, New York, NY, 2007. xi + 307 pp + bibliography and indexes. ISBN 0-19-518366-5, hardcover, U.S. $74.50. ISBN 0-19-518367-3, softcover, U.S. $27.95. 1996-1997
- Wei Chen, Michael K. Gilson:
ConCept: de Novo Design of Synthetic Receptors for Targeted Ligands [J. Chem. Inf. Model, 47, 425-434 (2007)]. 1998
Volume 47, Number 6, November 2007
- Dimitris K. Agrafiotis, Simson Alex, Heng Dai, An Derkinderen, Michael Farnum, Peter Gates, Sergei Izrailev, Edward P. Jaeger, Paul Konstant, Albert Leung, Victor S. Lobanov, Patrick Marichal, Douglas Martin, Dmitrii N. Rassokhin, Maxim Shemanarev, Andrew Skalkin, John Stong, Tom Tabruyn, Marleen Vermeiren, Jackson S. Wan, Xiang-Yang Xu, Xiang Yao:
Advanced Biological and Chemical Discovery (ABCD): Centralizing Discovery Knowledge in an Inherently Decentralized World. 1999-2014 - Stefan Kuhn, Tobias Helmus, Robert J. Lancashire, Peter Murray-Rust, Henry S. Rzepa, Christoph Steinbeck, Egon L. Willighagen:
Chemical Markup, XML, and the World Wide Web, 7. CMLSpect, an XML Vocabulary for Spectral Data. 2015-2034 - Selina Sommer, Stefan Kramer:
Three Data Mining Techniques To Improve Lazy Structure-Activity Relationships for Noncongeneric Compounds. 2035-2043 - Dimitar Hristozov, Tudor I. Oprea, Johann Gasteiger:
Ligand-Based Virtual Screening by Novelty Detection with Self-Organizing Maps. 2044-2062 - Huijun Wang, Jonathan Klinginsmith, Xiao Dong, Adam C. Lee, Rajarshi Guha, Yuqing Wu, Gordon M. Crippen, David J. Wild:
Chemical Data Mining of the NCI Human Tumor Cell Line Database. 2063-2076 - Andrey Melnikov, Vladimir A. Palyulin, Nikolai S. Zefirov:
Generation of Molecular Graphs for QSAR Studies: An Approach Based on Supergraphs. 2077-2088 - Yuri Binev, Maria M. B. Marques, João Aires-de-Sousa:
Prediction of 1H NMR Coupling Constants with Associative Neural Networks Trained for Chemical Shifts. 2089-2097 - Pierre Baldi, Ryan W. Benz, Daniel S. Hirschberg, S. Joshua Swamidass:
Lossless Compression of Chemical Fingerprints Using Integer Entropy Codes Improves Storage and Retrieval. 2098-2109 - Maulik R. Patel, Jonathan R. Dimmock, Tanaji T. Talele:
CoMFA and CoMSIA Studies on 1, 3-Bis(benzylidene)-3, 4-dihydro-1H-naphthalen-2-one, 2, 6-Bis(benzylidene)cyclohexanone, and 3, 5-Bis(benzylidene)-4-piperidone Series of Cytotoxic Compounds. 2110-2123 - Robert S. Paton, Jonathan M. Goodman:
Exploration of the Accessible Chemical Space of Acyclic Alkanes. 2124-2132 - Eugen Lounkine, José Batista, Jürgen Bajorath:
Mapping of Activity-Specific Fragment Pathways Isolated from Random Fragment Populations Reveals the Formation of Coherent Molecular Cores. 2133-2139 - Tiejun Cheng, Yuan Zhao, Xun Li, Fu Lin, Yong Xu, Xing-long Zhang, Yan Li, Renxiao Wang, Luhua Lai:
Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge. 2140-2148
- Siew K. Yeap, Rosalind J. Walley, Michael Snarey, Willem P. van Hoorn, Jonathan S. Mason:
Designing Compound Subsets: Comparison of Random and Rational Approaches Using Statistical Simulation. 2149-2158 - Shashidhar N. Rao, Martha S. Head, Amit Kulkarni, Judith M. LaLonde:
Validation Studies of the Site-Directed Docking Program LibDock. 2159-2171 - Francesca Milletti, Loriano Storchi, Gianluca Sforna, Gabriele Cruciani:
New and Original pKa Prediction Method Using Grid Molecular Interaction Fields. 2172-2181 - Johannes Kirchmair, Stojanka Ristic, Kathrin Eder, Patrick Markt, Gerhard Wolber, Christian Laggner, Thierry Langer:
Fast and Efficient in Silico 3D Screening: Toward Maximum Computational Efficiency of Pharmacophore-Based and Shape-Based Approaches. 2182-2196 - Ana G. Maldonado, Jean-Pierre Doucet, Michel Petitjean, Bo Tao Fan:
MolDiA: A Novel Molecular Diversity Analysis Tool, 1. Principles and Architecture. 2197-2207 - Christopher P. Ewels, Gregory Van Lier, Paul Geerlings, Jean-Christophe Charlier:
Meta-Code for Systematic Analysis of Chemical Addition (SACHA): Application to Fluorination of C70 and Carbon Nanostructure Growth. 2208-2215 - Amit Banerjee, Milind Misra, Deepa Pai, Liang-Yu Shih, Rohan Woodley, Xiang-Jun Lu, Annankoil R. Srinivasan, Wilma K. Olson, Rajesh N. Davé, Carol A. Venanzi:
Feature Extraction Using Molecular Planes for Fuzzy Relational Clustering of a Flexible Dopamine Reuptake Inhibitor. 2216-2227 - Manuel Urbano-Cuadrado, Jorge J. Carbó, Ana G. Maldonado, Carles Bo:
New Quantum Mechanics-Based Three-Dimensional Molecular Descriptors for Use in QSSR Approaches: Application to Asymmetric Catalysis. 2228-2234 - Irene Luque Ruiz, Manuel Urbano-Cuadrado, Miguel Ángel Gómez-Nieto:
Data Fusion of Similarity and Dissimilarity Measurements Using Wiener-Based Indices for the Prediction of the NPY Y5 Receptor Antagonist Capacity of Benzoxazinones. 2235-2241 - Ming-Hong Hao, Omar Haq, Ingo Muegge:
Torsion Angle Preference and Energetics of Small-Molecule Ligands Bound to Proteins. 2242-2252 - Tiziano Tuccinardi, Gabriella Ortore, Armando Rossello, Claudiu T. Supuran, Adriano Martinelli:
Homology Modeling and Receptor-Based 3D-QSAR Study of Carbonic Anhydrase IX. 2253-2262 - Attilio Immirzi:
Analytical Algorithm for Molecular Modeling. 2263-2265 - Oleksandr Loboda:
Isomerization of Free Base Porphyrin. Theoretical Study. 2266-2270 - Iiris Kahn, Sulev Sild, Uko Maran:
Modeling the Toxicity of Chemicals to Tetrahymena pyriformis Using Heuristic Multilinear Regression and Heuristic Back-Propagation Neural Networks. 2271-2279 - Matthias Rupp, Ewgenij Proschak, Gisbert Schneider:
Kernel Approach to Molecular Similarity Based on Iterative Graph Similarity. 2280-2286
- Shinji Soga, Hiroki Shirai, Masato Kobori, Noriaki Hirayama:
Identification of the Druggable Concavity in Homology Models Using the PLB Index. 2287-2292 - Jeffrey J. Sutherland, Ravi Nandigam, Jon A. Erickson, Michal Vieth:
Lessons in Molecular Recognition, 2. Assessing and Improving Cross-Docking Accuracy. 2293-2302
- Shijun Zhong, Alexander D. MacKerell Jr.:
Binding Response: A Descriptor for Selecting Ligand Binding Site on Protein Surfaces. 2303-2315 - Thomas M. Ehrman, David J. Barlow, Peter J. Hylands:
Phytochemical Informatics of Traditional Chinese Medicine and Therapeutic Relevance. 2316-2334 - Yan-Zhen He, Yuan-Xiang Li, Xiao-Lei Zhu, Zhen Xi, Congwei Niu, Jian Wan, Li Zhang, Guangfu Yang:
Rational Design Based on Bioactive Conformation Analysis of Pyrimidinylbenzoates as Acetohydroxyacid Synthase Inhibitors by Integrating Molecular Docking, CoMFA, CoMSIA, and DFT Calculations. 2335-2344 - Christoph Rücker, Gerta Rücker, Markus Meringer:
y-Randomization and Its Variants in QSPR/QSAR. 2345-2357 - Michael G. Lerner, Anna L. Bowman, Heather A. Carlson:
Incorporating Dynamics in E. coli Dihydrofolate Reductase Enhances Structure-Based Drug Discovery. 2358-2365 - Tímea Polgár, Csaba Magyar, István Simon, György M. Keserü:
Impact of Ligand Protonation on Virtual Screening against β-Secretase (BACE1). 2366-2373 - Malcolm J. McGregor:
A Pharmacophore Map of Small Molecule Protein Kinase Inhibitors. 2374-2382 - Benjamin Breu, Katrin Silber, Holger Gohlke:
Consensus Adaptation of Fields for Molecular Comparison (AFMoC) Models Incorporate Ligand and Receptor Conformational Variability into Tailor-made Scoring Functions. 2383-2400 - Sarah L. Rodgers, Andrew M. Davis, Nick P. Tomkinson, Han van de Waterbeemd:
QSAR Modeling Using Automatically Updating Correction Libraries: Application to a Human Plasma Protein Binding Model. 2401-2407 - Tingjun Hou, Junmei Wang, Youyong Li:
ADME Evaluation in Drug Discovery, 8. The Prediction of Human Intestinal Absorption by a Support Vector Machine. 2408-2415 - Gabriela Barreiro, Cristiano Ruch Werneck Guimarães, Ivan Tubert-Brohman, Theresa M. Lyons, Julian Tirado-Rives, William L. Jorgensen:
Search for Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase Using Chemical Similarity, Molecular Docking, and MM-GB/SA Scoring. 2416-2428 - Wuxiong Li, Leping Li, John Eksterowicz, Xuefeng Bruce Ling, Mario G. Cardozo:
Significance Analysis and Multiple Pharmacophore Models for Differentiating P-Glycoprotein Substrates. 2429-2438
- Orazio Nicolotti, Teresa Fabiola Miscioscia, Francesco Leonetti, Giovanni Muncipinto, Angelo Carotti:
Screening of Matrix Metalloproteinases Available from the Protein Data Bank: Insights into Biological Functions, Domain Organization, and Zinc Binding Groups. 2439-2448 - Chunlai Feng, Fumiyoshi Yamashita, Mitsuru Hashida:
Automated Extraction of Information from the Literature on Chemical-CYP3A4 Interactions. 2449-2455 - M. Michael Gromiha, Yukimitsu Yabuki, Makiko Suwa:
TMB Finding Pipeline: Novel Approach for Detecting β-Barrel Membrane Proteins in Genomic Sequences. 2456-2461
- Mikko J. Vainio, Mark S. Johnson:
Generating Conformer Ensembles Using a Multiobjective Genetic Algorithm. 2462-2474 - Jane Hunter, Michael Henderson, Imran Khan:
Collaborative Annotation of 3D Crystallographic Models. 2475-2484
manage site settings
To protect your privacy, all features that rely on external API calls from your browser are turned off by default. You need to opt-in for them to become active. All settings here will be stored as cookies with your web browser. For more information see our F.A.Q.
last updated on 2024-10-31 20:19 CET by the dblp team
all metadata released as open data under CC0 1.0 license
see also: Terms of Use | Privacy Policy | Imprint
dblp was originally created in 1993 at:
since 2018, dblp has been operated and maintained by:
the dblp computer science bibliography is funded and supported by:
